[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone

C18H16ClN5O — CID 6501108

IUPAC[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O/c19-15-7-3-12(4-8-15)10-21-18-22-16(14-2-1-9-20-11-14)23-24(18)17(25)13-5-6-13/h1-4,7-9,11,13H,5-6,10H2,(H,21,22,23)
InChIKeyZLSKCERZKXJMJT-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.66
Rot. Bonds5

About [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone

[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone (PubChem CID 6501108) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
PubChem CID6501108
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O/c19-15-7-3-12(4-8-15)10-21-18-22-16(14-2-1-9-20-11-14)23-24(18)17(25)13-5-6-13/h1-4,7-9,11,13H,5-6,10H2,(H,21,22,23)
InChIKeyZLSKCERZKXJMJT-UHFFFAOYSA-N
XLogP3.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone?
The IUPAC name of [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone (CID 6501108) is [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone is O=C(C1CC1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone?
The InChIKey is ZLSKCERZKXJMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c19-15-7-3-12(4-8-15)10-21-18-22-16(14-2-1-9-20-11-14)23-24(18)17(25)13-5-6-13/h1-4,7-9,11,13H,5-6,10H2,(H,21,22,23).
What are the key properties of [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone?
[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone has a molecular weight of 353.81 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 6501108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).