1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine

C14H19ClN4 — CID 81165652

IUPAC1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2nc(C)nc2C)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-4-12(16)7-11-5-6-14(13(15)8-11)19-10(3)17-9(2)18-19/h5-6,8,12H,4,7,16H2,1-3H3
InChIKeyJRZQJVJDNIQDAR-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.82
Rot. Bonds4

About 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine

1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine (PubChem CID 81165652) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine
PubChem CID81165652
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2nc(C)nc2C)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-4-12(16)7-11-5-6-14(13(15)8-11)19-10(3)17-9(2)18-19/h5-6,8,12H,4,7,16H2,1-3H3
InChIKeyJRZQJVJDNIQDAR-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine
CID 81166323
(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 78937602
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816257
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
CID 81166008
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 63815206
[2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482816
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine
CID 81165729
4-(2-aminobutyl)-2-chloro-N-ethyl-N-propan-2-ylaniline
CID 81165840
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
1-[5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
CID 63816431

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine (CID 81165652) is 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(-n2nc(C)nc2C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine?
The InChIKey is JRZQJVJDNIQDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-4-12(16)7-11-5-6-14(13(15)8-11)19-10(3)17-9(2)18-19/h5-6,8,12H,4,7,16H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine?
1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine has a molecular weight of 278.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 81165652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).