N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C14H16N4O3 — CID 136845482

IUPACN-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2n[nH]c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C14H16N4O3/c1-21-10-6-4-9(5-7-10)11(8-2-3-8)15-13(19)12-16-14(20)18-17-12/h4-8,11H,2-3H2,1H3,(H,15,19)(H2,16,17,18,20)/t11-/m0/s1
InChIKeyLOMMEWOBWGBFFG-NSHDSACASA-N
MW288.31 g/mol
LogP0.99
Rot. Bonds5

About N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136845482) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136845482
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2n[nH]c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C14H16N4O3/c1-21-10-6-4-9(5-7-10)11(8-2-3-8)15-13(19)12-16-14(20)18-17-12/h4-8,11H,2-3H2,1H3,(H,15,19)(H2,16,17,18,20)/t11-/m0/s1
InChIKeyLOMMEWOBWGBFFG-NSHDSACASA-N
XLogP0.99
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 112733298
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[cyclopropyl-(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 42925486
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60701189
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37288088
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 38468848
N-[cyclopropyl-(4-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 46449818
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,4-difluorobenzamide
CID 46571976
4-[4-[[cyclopropyl-(4-methoxyphenyl)methyl]carbamoyl]phenoxy]benzamide
CID 56545772
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
N-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 55461380

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136845482) is N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is COc1ccc([C@@H](NC(=O)c2n[nH]c(=O)[nH]2)C2CC2)cc1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is LOMMEWOBWGBFFG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-10-6-4-9(5-7-10)11(8-2-3-8)15-13(19)12-16-14(20)18-17-12/h4-8,11H,2-3H2,1H3,(H,15,19)(H2,16,17,18,20)/t11-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136845482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).