cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide

C21H22N4O — CID 95283041

IUPACcis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
SMILESCc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H](Cn2cncn2)c2ccccc2)c1
InChIInChI=1S/C21H22N4O/c1-15-6-5-9-17(10-15)18-11-19(18)21(26)24-20(12-25-14-22-13-23-25)16-7-3-2-4-8-16/h2-10,13-14,18-20H,11-12H2,1H3,(H,24,26)/t18-,19-,20-/m0/s1
InChIKeyIJVYNEXNSRILSJ-UFYCRDLUSA-N
MW346.43 g/mol
LogP3.25
Rot. Bonds6

About cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 95283041) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID95283041
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Namecis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
SMILESCc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H](Cn2cncn2)c2ccccc2)c1
InChIInChI=1S/C21H22N4O/c1-15-6-5-9-17(10-15)18-11-19(18)21(26)24-20(12-25-14-22-13-23-25)16-7-3-2-4-8-16/h2-10,13-14,18-20H,11-12H2,1H3,(H,24,26)/t18-,19-,20-/m0/s1
InChIKeyIJVYNEXNSRILSJ-UFYCRDLUSA-N
XLogP3.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-(2-methylphenyl)-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 98799294
cis-(1S,2R)-2-(2-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 97072754
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 97310726
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
cis-(1S,2R)-2-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 95169645
1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea
CID 51135005
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
3-acetamido-4-methyl-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514812
N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide
CID 97070868
3-acetamido-4-methyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514811
2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide
CID 95341586

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide (CID 95283041) is cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide is Cc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H](Cn2cncn2)c2ccccc2)c1.
What is the InChIKey of cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is IJVYNEXNSRILSJ-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-6-5-9-17(10-15)18-11-19(18)21(26)24-20(12-25-14-22-13-23-25)16-7-3-2-4-8-16/h2-10,13-14,18-20H,11-12H2,1H3,(H,24,26)/t18-,19-,20-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95283041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).