anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine

C58H59ClN18O4 — CID 158797205

IUPACanthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]c(C)nc2n1.Cc1cc(Cl)n2nc(C)nc2n1.Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2nc(C)nc2n1.Cc1nc(N)n[nH]1.Nc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C21H17N5.C14H11N.C7H7ClN4.C7H8N4O.C6H10O3.C3H6N4/c1-13-9-20(26-21(22-13)23-14(2)25-26)24-19-8-7-17-10-15-5-3-4-6-16(15)11-18(17)12-19;15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14;1-4-3-6(8)12-7(9-4)10-5(2)11-12;1-4-3-6(12)11-7(8-4)9-5(2)10-11;1-3-9-6(8)4-5(2)7;1-2-5-3(4)7-6-2/h3-12,24H,1-2H3;1-9H,15H2;3H,1-2H3;3H,1-2H3,(H,8,9,10);3-4H2,1-2H3;1H3,(H3,4,5,6,7)
InChIKeyQLQMQIWFSUWGCK-UHFFFAOYSA-N
MW1107.68 g/mol
LogP10.02
Rot. Bonds5

About anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine

anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine (PubChem CID 158797205) has the molecular formula C58H59ClN18O4 and a molecular weight of 1107.68 g/mol. Its IUPAC name is anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nameanthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine
PubChem CID158797205
Molecular FormulaC58H59ClN18O4
Molecular Weight1107.68 g/mol
Exact Mass1106.47
IUPAC Nameanthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]c(C)nc2n1.Cc1cc(Cl)n2nc(C)nc2n1.Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2nc(C)nc2n1.Cc1nc(N)n[nH]1.Nc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C21H17N5.C14H11N.C7H7ClN4.C7H8N4O.C6H10O3.C3H6N4/c1-13-9-20(26-21(22-13)23-14(2)25-26)24-19-8-7-17-10-15-5-3-4-6-16(15)11-18(17)12-19;15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14;1-4-3-6(8)12-7(9-4)10-5(2)11-12;1-4-3-6(12)11-7(8-4)9-5(2)10-11;1-3-9-6(8)4-5(2)7;1-2-5-3(4)7-6-2/h3-12,24H,1-2H3;1-9H,15H2;3H,1-2H3;3H,1-2H3,(H,8,9,10);3-4H2,1-2H3;1H3,(H3,4,5,6,7)
InChIKeyQLQMQIWFSUWGCK-UHFFFAOYSA-N
XLogP10.02
TPSA298.22 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.68
LogP ≤ 510.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine (CID 158797205) is anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine is CCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]c(C)nc2n1.Cc1cc(Cl)n2nc(C)nc2n1.Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2nc(C)nc2n1.Cc1nc(N)n[nH]1.Nc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine?
The InChIKey is QLQMQIWFSUWGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5.C14H11N.C7H7ClN4.C7H8N4O.C6H10O3.C3H6N4/c1-13-9-20(26-21(22-13)23-14(2)25-26)24-19-8-7-17-10-15-5-3-4-6-16(15)11-18(17)12-19;15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14;1-4-3-6(8)12-7(9-4)10-5(2)11-12;1-4-3-6(12)11-7(8-4)9-5(2)10-11;1-3-9-6(8)4-5(2)7;1-2-5-3(4)7-6-2/h3-12,24H,1-2H3;1-9H,15H2;3H,1-2H3;3H,1-2H3,(H,8,9,10);3-4H2,1-2H3;1H3,(H3,4,5,6,7).
What are the key properties of anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine?
anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine has a molecular weight of 1107.68 g/mol, XLogP of 10.02, 5 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-2-amine;N-anthracen-2-yl-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;5-methyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 158797205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).