2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline

C18H19ClN4 — CID 11381827

IUPAC2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline
SMILESCC(C)(C(Nc1ccccc1Cl)c1ccccc1)n1cncn1
InChIInChI=1S/C18H19ClN4/c1-18(2,23-13-20-12-21-23)17(14-8-4-3-5-9-14)22-16-11-7-6-10-15(16)19/h3-13,17,22H,1-2H3
InChIKeyLKYPZMHVSGXADZ-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.52
Rot. Bonds5

About 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline

2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline (PubChem CID 11381827) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline
PubChem CID11381827
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline
SMILESCC(C)(C(Nc1ccccc1Cl)c1ccccc1)n1cncn1
InChIInChI=1S/C18H19ClN4/c1-18(2,23-13-20-12-21-23)17(14-8-4-3-5-9-14)22-16-11-7-6-10-15(16)19/h3-13,17,22H,1-2H3
InChIKeyLKYPZMHVSGXADZ-UHFFFAOYSA-N
XLogP4.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline?
The IUPAC name of 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline (CID 11381827) is 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline.
What is the SMILES notation for 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline?
The canonical SMILES for 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline is CC(C)(C(Nc1ccccc1Cl)c1ccccc1)n1cncn1.
What is the InChIKey of 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline?
The InChIKey is LKYPZMHVSGXADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-18(2,23-13-20-12-21-23)17(14-8-4-3-5-9-14)22-16-11-7-6-10-15(16)19/h3-13,17,22H,1-2H3.
What are the key properties of 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline?
2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline has a molecular weight of 326.83 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)propyl]aniline is sourced from PubChem (CID 11381827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).