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

C16H14BrN5O — CID 94746964

IUPAC5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide
SMILESCc1nc([C@@H](NC(=O)c2cncc(Br)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C16H14BrN5O/c1-10-19-15(22-21-10)14(11-5-3-2-4-6-11)20-16(23)12-7-13(17)9-18-8-12/h2-9,14H,1H3,(H,20,23)(H,19,21,22)/t14-/m0/s1
InChIKeyZFSUPEKRFZYKFV-AWEZNQCLSA-N
MW372.23 g/mol
LogP2.79
Rot. Bonds4

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

5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide (PubChem CID 94746964) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide
PubChem CID94746964
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide
SMILESCc1nc([C@@H](NC(=O)c2cncc(Br)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C16H14BrN5O/c1-10-19-15(22-21-10)14(11-5-3-2-4-6-11)20-16(23)12-7-13(17)9-18-8-12/h2-9,14H,1H3,(H,20,23)(H,19,21,22)/t14-/m0/s1
InChIKeyZFSUPEKRFZYKFV-AWEZNQCLSA-N
XLogP2.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide
CID 95335960
4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide
CID 95267712
1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
CID 95334382
5-bromo-N-[(1R)-3-methyl-1-phenylbutyl]pyridine-3-carboxamide
CID 27853245
N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
CID 56556535
5-bromo-N-[(1R)-1-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 51546891
N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
5-bromo-N-[1-(2-methylphenyl)propan-2-yl]pyridine-3-carboxamide
CID 47296504
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
2-[benzyl(methyl)amino]-N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]acetamide
CID 95330709
5-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 2449849
5-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]pyridine-3-carboxamide
CID 9220092

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide (CID 94746964) is 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide is Cc1nc([C@@H](NC(=O)c2cncc(Br)c2)c2ccccc2)n[nH]1.
What is the InChIKey of 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide?
The InChIKey is ZFSUPEKRFZYKFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14BrN5O/c1-10-19-15(22-21-10)14(11-5-3-2-4-6-11)20-16(23)12-7-13(17)9-18-8-12/h2-9,14H,1H3,(H,20,23)(H,19,21,22)/t14-/m0/s1.
What are the key properties of 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide?
5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide has a molecular weight of 372.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-3-carboxamide is sourced from PubChem (CID 94746964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).