1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine

C13H17ClN4 — CID 63815206

IUPAC1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
SMILESCc1nc(C)n(-c2cccc(Cl)c2CC(C)N)n1
InChIInChI=1S/C13H17ClN4/c1-8(15)7-11-12(14)5-4-6-13(11)18-10(3)16-9(2)17-18/h4-6,8H,7,15H2,1-3H3
InChIKeyBXPOIDGSEGRWLS-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.43
Rot. Bonds3

About 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine

1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine (PubChem CID 63815206) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
PubChem CID63815206
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
SMILESCc1nc(C)n(-c2cccc(Cl)c2CC(C)N)n1
InChIInChI=1S/C13H17ClN4/c1-8(15)7-11-12(14)5-4-6-13(11)18-10(3)16-9(2)17-18/h4-6,8H,7,15H2,1-3H3
InChIKeyBXPOIDGSEGRWLS-UHFFFAOYSA-N
XLogP2.43
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 104834874
N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
CID 61348078
1-(2-chloro-6-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787072
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816257
[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine
CID 114879815
(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 78937602
1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 81165652
1-[2-chloro-6-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503885
1-[2-chloro-6-(3,5-diethylpyrazol-1-yl)phenyl]butan-2-amine
CID 82699665
1-[2-chloro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 65040999
1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-methyl-3-pyridinyl]propan-2-amine
CID 80634916
3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline
CID 63747300

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine (CID 63815206) is 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine is Cc1nc(C)n(-c2cccc(Cl)c2CC(C)N)n1.
What is the InChIKey of 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine?
The InChIKey is BXPOIDGSEGRWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-8(15)7-11-12(14)5-4-6-13(11)18-10(3)16-9(2)17-18/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine?
1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine has a molecular weight of 264.76 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine is sourced from PubChem (CID 63815206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).