2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine

C12H15ClN4 — CID 63996897

IUPAC2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine
SMILESCc1ccc(Cl)cc1-n1cc(C(C)(C)N)nn1
InChIInChI=1S/C12H15ClN4/c1-8-4-5-9(13)6-10(8)17-7-11(15-16-17)12(2,3)14/h4-7H,14H2,1-3H3
InChIKeyZEHXPLUSAQNLSD-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.42
Rot. Bonds2

About 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine

2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine (PubChem CID 63996897) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine
PubChem CID63996897
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine
SMILESCc1ccc(Cl)cc1-n1cc(C(C)(C)N)nn1
InChIInChI=1S/C12H15ClN4/c1-8-4-5-9(13)6-10(8)17-7-11(15-16-17)12(2,3)14/h4-7H,14H2,1-3H3
InChIKeyZEHXPLUSAQNLSD-UHFFFAOYSA-N
XLogP2.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine (CID 63996897) is 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine is Cc1ccc(Cl)cc1-n1cc(C(C)(C)N)nn1.
What is the InChIKey of 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine?
The InChIKey is ZEHXPLUSAQNLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8-4-5-9(13)6-10(8)17-7-11(15-16-17)12(2,3)14/h4-7H,14H2,1-3H3.
What are the key properties of 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine?
2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine has a molecular weight of 250.73 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine is sourced from PubChem (CID 63996897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).