1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide

C17H19N5O — CID 95334382

IUPAC1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
SMILESCc1nc([C@@H](NC(=O)c2ccc(C)n2C)c2ccccc2)n[nH]1
InChIInChI=1S/C17H19N5O/c1-11-9-10-14(22(11)3)17(23)19-15(13-7-5-4-6-8-13)16-18-12(2)20-21-16/h4-10,15H,1-3H3,(H,19,23)(H,18,20,21)/t15-/m0/s1
InChIKeyLJQJJQOLGCILPT-HNNXBMFYSA-N
MW309.37 g/mol
LogP2.28
Rot. Bonds4

About 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide

1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide (PubChem CID 95334382) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
PubChem CID95334382
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
SMILESCc1nc([C@@H](NC(=O)c2ccc(C)n2C)c2ccccc2)n[nH]1
InChIInChI=1S/C17H19N5O/c1-11-9-10-14(22(11)3)17(23)19-15(13-7-5-4-6-8-13)16-18-12(2)20-21-16/h4-10,15H,1-3H3,(H,19,23)(H,18,20,21)/t15-/m0/s1
InChIKeyLJQJJQOLGCILPT-HNNXBMFYSA-N
XLogP2.28
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)-phenylmethyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112816610
4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide
CID 95267712
5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide
CID 94746964
2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide
CID 95335960
N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 52523628
2-[benzyl(methyl)amino]-N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]acetamide
CID 95330709
N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
CID 56556535
1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 56587017
4-methoxy-2-(methoxymethyl)-5-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 56519543
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]acetamide
CID 56520301
1-(3-methoxy-2,4-dimethylphenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126777951
N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide
CID 56549741

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide (CID 95334382) is 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide is Cc1nc([C@@H](NC(=O)c2ccc(C)n2C)c2ccccc2)n[nH]1.
What is the InChIKey of 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide?
The InChIKey is LJQJJQOLGCILPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-11-9-10-14(22(11)3)17(23)19-15(13-7-5-4-6-8-13)16-18-12(2)20-21-16/h4-10,15H,1-3H3,(H,19,23)(H,18,20,21)/t15-/m0/s1.
What are the key properties of 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide?
1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 95334382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).