N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline

C17H17ClN4O — CID 163312059

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline
SMILESCOc1c(C)cc(Nc2cc(Cl)ccc2-n2cncn2)cc1C
InChIInChI=1S/C17H17ClN4O/c1-11-6-14(7-12(2)17(11)23-3)21-15-8-13(18)4-5-16(15)22-10-19-9-20-22/h4-10,21H,1-3H3
InChIKeyAZNLMXYSPRESOP-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.29
Rot. Bonds4

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline (PubChem CID 163312059) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline
PubChem CID163312059
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline
SMILESCOc1c(C)cc(Nc2cc(Cl)ccc2-n2cncn2)cc1C
InChIInChI=1S/C17H17ClN4O/c1-11-6-14(7-12(2)17(11)23-3)21-15-8-13(18)4-5-16(15)22-10-19-9-20-22/h4-10,21H,1-3H3
InChIKeyAZNLMXYSPRESOP-UHFFFAOYSA-N
XLogP4.29
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 31527310
5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43680892
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 36771940
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
5-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43226937
3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol
CID 65337859
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 60941998
5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62742338
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18200362

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline (CID 163312059) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline is COc1c(C)cc(Nc2cc(Cl)ccc2-n2cncn2)cc1C.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline?
The InChIKey is AZNLMXYSPRESOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-11-6-14(7-12(2)17(11)23-3)21-15-8-13(18)4-5-16(15)22-10-19-9-20-22/h4-10,21H,1-3H3.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline has a molecular weight of 328.80 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline is sourced from PubChem (CID 163312059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).