1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

C20H20N4O2 — CID 97281598

IUPAC1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2nc([C@@H](O)c3ccccc3)nn2Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4O2/c21-18(26)20(11-12-20)19-22-17(16(25)15-9-5-2-6-10-15)23-24(19)13-14-7-3-1-4-8-14/h1-10,16,25H,11-13H2,(H2,21,26)/t16-/m0/s1
InChIKeySUSDEEMZFYHJMP-INIZCTEOSA-N
MW348.41 g/mol
LogP1.92
Rot. Bonds6

About 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 97281598) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
PubChem CID97281598
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2nc([C@@H](O)c3ccccc3)nn2Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4O2/c21-18(26)20(11-12-20)19-22-17(16(25)15-9-5-2-6-10-15)23-24(19)13-14-7-3-1-4-8-14/h1-10,16,25H,11-13H2,(H2,21,26)/t16-/m0/s1
InChIKeySUSDEEMZFYHJMP-INIZCTEOSA-N
XLogP1.92
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-[1-benzyl-5-[(S)-hydroxy(phenyl)methyl]triazol-4-yl]-phenylmethanol
CID 126090318
2-benzyl-6-chloro-4-[hydroxy(phenyl)methyl]pyridazin-3-one
CID 53475593
1-phenylcyclopropane-1-carboxamide;hydrochloride
CID 57461944
1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
CID 50949655
3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
1-benzyltetrazole-5-carboxamide
CID 122714819
N-(2-amino-2-oxo-1-phenylethyl)-1-benzyl-6-oxopyridazine-3-carboxamide
CID 51308720
5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
CID 82589961
1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid
CID 174543597
N-(2-benzyl-5-methylpyrazol-3-yl)-2-hydroxy-2-phenylacetamide
CID 111432479
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
3-benzyl-N-(1-carbamoylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 78881235

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (CID 97281598) is 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is NC(=O)C1(c2nc([C@@H](O)c3ccccc3)nn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is SUSDEEMZFYHJMP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-18(26)20(11-12-20)19-22-17(16(25)15-9-5-2-6-10-15)23-24(19)13-14-7-3-1-4-8-14/h1-10,16,25H,11-13H2,(H2,21,26)/t16-/m0/s1.
What are the key properties of 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-5-[(S)-hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97281598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).