5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide

C20H21ClN6O2 — CID 15990832

IUPAC5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIInChI=1S/C20H21ClN6O2/c1-12-7-13(2)9-15(8-12)24-17(28)11-27-19(22)18(25-26-27)20(29)23-10-14-5-3-4-6-16(14)21/h3-9H,10-11,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyFUGRTDPXDNQTHQ-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.70
Rot. Bonds6

About 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide

5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 15990832) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID15990832
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIInChI=1S/C20H21ClN6O2/c1-12-7-13(2)9-15(8-12)24-17(28)11-27-19(22)18(25-26-27)20(29)23-10-14-5-3-4-6-16(14)21/h3-9H,10-11,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyFUGRTDPXDNQTHQ-UHFFFAOYSA-N
XLogP2.70
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 15990832) is 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1.
What is the InChIKey of 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is FUGRTDPXDNQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-12-7-13(2)9-15(8-12)24-17(28)11-27-19(22)18(25-26-27)20(29)23-10-14-5-3-4-6-16(14)21/h3-9H,10-11,22H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2-chlorophenyl)methyl]-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 15990832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).