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

C13H13ClN6 — CID 62742338

IUPAC5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ncc(CNc2cc(Cl)ccc2-n2cncn2)[nH]1
InChIInChI=1S/C13H13ClN6/c1-9-16-5-11(19-9)6-17-12-4-10(14)2-3-13(12)20-8-15-7-18-20/h2-5,7-8,17H,6H2,1H3,(H,16,19)
InChIKeyUPIKTSORYACMIB-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.56
Rot. Bonds4

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

5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 62742338) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID62742338
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ncc(CNc2cc(Cl)ccc2-n2cncn2)[nH]1
InChIInChI=1S/C13H13ClN6/c1-9-16-5-11(19-9)6-17-12-4-10(14)2-3-13(12)20-8-15-7-18-20/h2-5,7-8,17H,6H2,1H3,(H,16,19)
InChIKeyUPIKTSORYACMIB-UHFFFAOYSA-N
XLogP2.56
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 62742338) is 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Cc1ncc(CNc2cc(Cl)ccc2-n2cncn2)[nH]1.
What is the InChIKey of 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is UPIKTSORYACMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-9-16-5-11(19-9)6-17-12-4-10(14)2-3-13(12)20-8-15-7-18-20/h2-5,7-8,17H,6H2,1H3,(H,16,19).
What are the key properties of 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 288.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 62742338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).