trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide

C13H13ClN4O — CID 95760745

IUPACtrans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ncn[nH]1)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O/c14-9-3-1-8(2-4-9)10-5-11(10)13(19)15-6-12-16-7-17-18-12/h1-4,7,10-11H,5-6H2,(H,15,19)(H,16,17,18)/t10-,11+/m1/s1
InChIKeyGVOXANBRBKVMLC-MNOVXSKESA-N
MW276.73 g/mol
LogP1.88
Rot. Bonds4

About trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 95760745) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
PubChem CID95760745
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ncn[nH]1)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O/c14-9-3-1-8(2-4-9)10-5-11(10)13(19)15-6-12-16-7-17-18-12/h1-4,7,10-11H,5-6H2,(H,15,19)(H,16,17,18)/t10-,11+/m1/s1
InChIKeyGVOXANBRBKVMLC-MNOVXSKESA-N
XLogP1.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60983050
trans-(1R,2R)-2-(4-chlorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 95615188
N-(1H-1,2,4-triazol-5-ylmethyl)adamantane-2-carboxamide
CID 78971785
trans-(1S,2S)-N-[(4-chlorophenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 887980
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
N-(1H-1,2,4-triazol-5-ylmethyl)cycloheptanecarboxamide
CID 62590368
2-(4-chlorophenyl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]cyclopropane-1-carboxamide
CID 56783038
2-(2,4-dichlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884808
2-(4-chlorophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 19292791
cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 136692944
2-(4-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 19331083
cis-(1S,2R)-2-(4-chlorophenyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
CID 95760685

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide (CID 95760745) is trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide is O=C(NCc1ncn[nH]1)[C@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is GVOXANBRBKVMLC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-9-3-1-8(2-4-9)10-5-11(10)13(19)15-6-12-16-7-17-18-12/h1-4,7,10-11H,5-6H2,(H,15,19)(H,16,17,18)/t10-,11+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 276.73 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95760745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).