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

C17H17N5O2 — CID 95267712

IUPAC4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)c1
InChIInChI=1S/C17H17N5O2/c1-10(23)13-8-14(18-9-13)17(24)20-15(12-6-4-3-5-7-12)16-19-11(2)21-22-16/h3-9,15,18H,1-2H3,(H,20,24)(H,19,21,22)/t15-/m0/s1
InChIKeyVYPOASGIHPRUCJ-HNNXBMFYSA-N
MW323.36 g/mol
LogP2.16
Rot. Bonds5

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

4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide (PubChem CID 95267712) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide
PubChem CID95267712
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)c1
InChIInChI=1S/C17H17N5O2/c1-10(23)13-8-14(18-9-13)17(24)20-15(12-6-4-3-5-7-12)16-19-11(2)21-22-16/h3-9,15,18H,1-2H3,(H,20,24)(H,19,21,22)/t15-/m0/s1
InChIKeyVYPOASGIHPRUCJ-HNNXBMFYSA-N
XLogP2.16
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
CID 95334382
[(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938260
N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
CID 56556535
4-acetyl-N-(1-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide
CID 18163101
2-[benzyl(methyl)amino]-N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]acetamide
CID 95330709
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
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386137
7,7-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56565821
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 56556660
4-acetyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 64512374

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide (CID 95267712) is 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)c1.
What is the InChIKey of 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VYPOASGIHPRUCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10(23)13-8-14(18-9-13)17(24)20-15(12-6-4-3-5-7-12)16-19-11(2)21-22-16/h3-9,15,18H,1-2H3,(H,20,24)(H,19,21,22)/t15-/m0/s1.
What are the key properties of 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 95267712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).