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

C49H53ClN18O4 — CID 159972836

IUPAC7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]c(C)nc2n1.Cc1cc(Cl)n2nc(C)nc2n1.Cc1cc(Nc2ccc3ccccc3c2)n2nc(C)nc2n1.Nc1ccc2ccccc2c1.Nc1ncn[nH]1
InChIInChI=1S/C17H15N5.C10H9N.C7H7ClN4.C7H8N4O.C6H10O3.C2H4N4/c1-11-9-16(22-17(18-11)19-12(2)21-22)20-15-8-7-13-5-3-4-6-14(13)10-15;11-10-6-5-8-3-1-2-4-9(8)7-10;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;3-2-4-1-5-6-2/h3-10,20H,1-2H3;1-7H,11H2;3H,1-2H3;3H,1-2H3,(H,8,9,10);3-4H2,1-2H3;1H,(H3,3,4,5,6)
InChIKeyRMMVWLDIBTZCEV-UHFFFAOYSA-N
MW993.54 g/mol
LogP7.40
Rot. Bonds5

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

7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine (PubChem CID 159972836) has the molecular formula C49H53ClN18O4 and a molecular weight of 993.54 g/mol. Its IUPAC name is 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine
PubChem CID159972836
Molecular FormulaC49H53ClN18O4
Molecular Weight993.54 g/mol
Exact Mass992.42
IUPAC Name7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]c(C)nc2n1.Cc1cc(Cl)n2nc(C)nc2n1.Cc1cc(Nc2ccc3ccccc3c2)n2nc(C)nc2n1.Nc1ccc2ccccc2c1.Nc1ncn[nH]1
InChIInChI=1S/C17H15N5.C10H9N.C7H7ClN4.C7H8N4O.C6H10O3.C2H4N4/c1-11-9-16(22-17(18-11)19-12(2)21-22)20-15-8-7-13-5-3-4-6-14(13)10-15;11-10-6-5-8-3-1-2-4-9(8)7-10;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;3-2-4-1-5-6-2/h3-10,20H,1-2H3;1-7H,11H2;3H,1-2H3;3H,1-2H3,(H,8,9,10);3-4H2,1-2H3;1H,(H3,3,4,5,6)
InChIKeyRMMVWLDIBTZCEV-UHFFFAOYSA-N
XLogP7.40
TPSA298.22 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.54
LogP ≤ 57.40
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine?
The IUPAC name of 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine (CID 159972836) is 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine?
The canonical SMILES for 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine is CCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]c(C)nc2n1.Cc1cc(Cl)n2nc(C)nc2n1.Cc1cc(Nc2ccc3ccccc3c2)n2nc(C)nc2n1.Nc1ccc2ccccc2c1.Nc1ncn[nH]1.
What is the InChIKey of 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine?
The InChIKey is RMMVWLDIBTZCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5.C10H9N.C7H7ClN4.C7H8N4O.C6H10O3.C2H4N4/c1-11-9-16(22-17(18-11)19-12(2)21-22)20-15-8-7-13-5-3-4-6-14(13)10-15;11-10-6-5-8-3-1-2-4-9(8)7-10;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;3-2-4-1-5-6-2/h3-10,20H,1-2H3;1-7H,11H2;3H,1-2H3;3H,1-2H3,(H,8,9,10);3-4H2,1-2H3;1H,(H3,3,4,5,6).
What are the key properties of 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine?
7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine has a molecular weight of 993.54 g/mol, XLogP of 7.40, 5 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethyl 3-oxobutanoate;naphthalen-2-amine;1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 159972836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).