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

C12H15ClN4 — CID 112744625

IUPAC[5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine
SMILESCC(C)n1ncnc1-c1ccc(Cl)cc1CN
InChIInChI=1S/C12H15ClN4/c1-8(2)17-12(15-7-16-17)11-4-3-10(13)5-9(11)6-14/h3-5,7-8H,6,14H2,1-2H3
InChIKeyLSORWCCJPAFXOV-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.64
Rot. Bonds3

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

[5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine (PubChem CID 112744625) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine
PubChem CID112744625
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name[5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine
SMILESCC(C)n1ncnc1-c1ccc(Cl)cc1CN
InChIInChI=1S/C12H15ClN4/c1-8(2)17-12(15-7-16-17)11-4-3-10(13)5-9(11)6-14/h3-5,7-8H,6,14H2,1-2H3
InChIKeyLSORWCCJPAFXOV-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine?
The IUPAC name of [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine (CID 112744625) is [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine?
The canonical SMILES for [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine is CC(C)n1ncnc1-c1ccc(Cl)cc1CN.
What is the InChIKey of [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine?
The InChIKey is LSORWCCJPAFXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8(2)17-12(15-7-16-17)11-4-3-10(13)5-9(11)6-14/h3-5,7-8H,6,14H2,1-2H3.
What are the key properties of [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine?
[5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine has a molecular weight of 250.73 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine is sourced from PubChem (CID 112744625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).