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

C18H20N6O — CID 95335960

IUPAC2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide
SMILESCc1nc([C@@H](NC(=O)c2ccnc(N(C)C)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C18H20N6O/c1-12-20-17(23-22-12)16(13-7-5-4-6-8-13)21-18(25)14-9-10-19-15(11-14)24(2)3/h4-11,16H,1-3H3,(H,21,25)(H,20,22,23)/t16-/m0/s1
InChIKeyYWCIPEBGPFQBGA-INIZCTEOSA-N
MW336.40 g/mol
LogP2.09
Rot. Bonds5

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

2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide (PubChem CID 95335960) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide
PubChem CID95335960
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide
SMILESCc1nc([C@@H](NC(=O)c2ccnc(N(C)C)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C18H20N6O/c1-12-20-17(23-22-12)16(13-7-5-4-6-8-13)21-18(25)14-9-10-19-15(11-14)24(2)3/h4-11,16H,1-3H3,(H,21,25)(H,20,22,23)/t16-/m0/s1
InChIKeyYWCIPEBGPFQBGA-INIZCTEOSA-N
XLogP2.09
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
2-(dimethylamino)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-4-carboxamide
CID 94161744
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
(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 93306101
2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 43171682
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-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126779863
(2S)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-4-methylpentanoic acid
CID 61155509
(2S)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]pentanoic acid
CID 93252378

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide (CID 95335960) is 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide is Cc1nc([C@@H](NC(=O)c2ccnc(N(C)C)c2)c2ccccc2)n[nH]1.
What is the InChIKey of 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide?
The InChIKey is YWCIPEBGPFQBGA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-20-17(23-22-12)16(13-7-5-4-6-8-13)21-18(25)14-9-10-19-15(11-14)24(2)3/h4-11,16H,1-3H3,(H,21,25)(H,20,22,23)/t16-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide?
2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide has a molecular weight of 336.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyridine-4-carboxamide is sourced from PubChem (CID 95335960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).