N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C18H18N4O2 — CID 136793202

IUPACN-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1ccc([C@@H](NC(=O)c2n[nH]c(=O)[nH]2)c2ccccc2)cc1C
InChIInChI=1S/C18H18N4O2/c1-11-8-9-14(10-12(11)2)15(13-6-4-3-5-7-13)19-17(23)16-20-18(24)22-21-16/h3-10,15H,1-2H3,(H,19,23)(H2,20,21,22,24)/t15-/m0/s1
InChIKeyCHQQSJHERMNZKL-HNNXBMFYSA-N
MW322.37 g/mol
LogP2.23
Rot. Bonds4

About N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136793202) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136793202
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1ccc([C@@H](NC(=O)c2n[nH]c(=O)[nH]2)c2ccccc2)cc1C
InChIInChI=1S/C18H18N4O2/c1-11-8-9-14(10-12(11)2)15(13-6-4-3-5-7-13)19-17(23)16-20-18(24)22-21-16/h3-10,15H,1-2H3,(H,19,23)(H2,20,21,22,24)/t15-/m0/s1
InChIKeyCHQQSJHERMNZKL-HNNXBMFYSA-N
XLogP2.23
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]pyridine-4-carboxamide
CID 26177693
N-[(3,4-dimethylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 43010004
N-benzhydryl-3,4-dimethylbenzamide
CID 1219840
N-(2-amino-2-oxo-1-phenylethyl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 166189190
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 26177688
N-[(3,4-dimethylphenyl)-phenylmethyl]butanamide
CID 43011406
N-benzhydryl-2,4,5-trimethylbenzamide
CID 100710488
5-oxo-N-propan-2-yl-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136831978
2,5-dimethyl-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 100743905
(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide
CID 32576695
N-[(R)-(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-fluorobenzamide
CID 92500240
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-2-thiophen-2-ylacetamide
CID 32576120

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136793202) is N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is Cc1ccc([C@@H](NC(=O)c2n[nH]c(=O)[nH]2)c2ccccc2)cc1C.
What is the InChIKey of N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is CHQQSJHERMNZKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11-8-9-14(10-12(11)2)15(13-6-4-3-5-7-13)19-17(23)16-20-18(24)22-21-16/h3-10,15H,1-2H3,(H,19,23)(H2,20,21,22,24)/t15-/m0/s1.
What are the key properties of N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136793202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).