3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline

C14H19ClN4O — CID 102975692

IUPAC3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCOC(C)(C)CCNc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C14H19ClN4O/c1-14(2,20-3)7-8-17-12-6-4-5-11(15)13(12)19-10-16-9-18-19/h4-6,9-10,17H,7-8H2,1-3H3
InChIKeyKLZXAIHVJMHKKE-UHFFFAOYSA-N
MW294.79 g/mol
LogP3.15
Rot. Bonds6

About 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline

3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 102975692) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
PubChem CID102975692
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCOC(C)(C)CCNc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C14H19ClN4O/c1-14(2,20-3)7-8-17-12-6-4-5-11(15)13(12)19-10-16-9-18-19/h4-6,9-10,17H,7-8H2,1-3H3
InChIKeyKLZXAIHVJMHKKE-UHFFFAOYSA-N
XLogP3.15
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43726263
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 62386323
N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 66385676
3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 81308152
3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66413773
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 79419981
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658429
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43726250
3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide
CID 79557062

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline (CID 102975692) is 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline is COC(C)(C)CCNc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is KLZXAIHVJMHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-14(2,20-3)7-8-17-12-6-4-5-11(15)13(12)19-10-16-9-18-19/h4-6,9-10,17H,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 294.79 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 102975692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).