N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

C15H14ClN5 — CID 106816674

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESCc1ccc(CNc2cccnc2-n2cncn2)cc1Cl
InChIInChI=1S/C15H14ClN5/c1-11-4-5-12(7-13(11)16)8-19-14-3-2-6-18-15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3
InChIKeySPEHXHPJTKFZEH-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.24
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (PubChem CID 106816674) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
PubChem CID106816674
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESCc1ccc(CNc2cccnc2-n2cncn2)cc1Cl
InChIInChI=1S/C15H14ClN5/c1-11-4-5-12(7-13(11)16)8-19-14-3-2-6-18-15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3
InChIKeySPEHXHPJTKFZEH-UHFFFAOYSA-N
XLogP3.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61166356
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167896
3-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
CID 61168294
N-[(3,5-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 104819669
N-[(1-ethylpyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 104819670
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 86793882
N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167331
N-[(3-chloro-4-methylphenyl)methyl]-2-ethoxypyridin-3-amine
CID 106816379
N-hexyl-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167520
N-(pyrazin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 62762369

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (CID 106816674) is N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is Cc1ccc(CNc2cccnc2-n2cncn2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The InChIKey is SPEHXHPJTKFZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-11-4-5-12(7-13(11)16)8-19-14-3-2-6-18-15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine has a molecular weight of 299.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is sourced from PubChem (CID 106816674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).