3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline

C15H14ClN5 — CID 81308152

IUPAC3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2cccc(Cl)c2-n2cncn2)nc1
InChIInChI=1S/C15H14ClN5/c1-11-5-6-12(18-7-11)8-19-14-4-2-3-13(16)15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3
InChIKeyDLYOPROBHRIKSQ-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.24
Rot. Bonds4

About 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline

3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 81308152) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID81308152
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2cccc(Cl)c2-n2cncn2)nc1
InChIInChI=1S/C15H14ClN5/c1-11-5-6-12(18-7-11)8-19-14-4-2-3-13(16)15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3
InChIKeyDLYOPROBHRIKSQ-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 81308152) is 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Cc1ccc(CNc2cccc(Cl)c2-n2cncn2)nc1.
What is the InChIKey of 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is DLYOPROBHRIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-11-5-6-12(18-7-11)8-19-14-4-2-3-13(16)15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3.
What are the key properties of 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline 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 3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 81308152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).