1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

C12H15ClN4 — CID 113438644

IUPAC1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCC(Cc1ccc(Cl)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H15ClN4/c1-9(14-7-12-15-8-16-17-12)6-10-2-4-11(13)5-3-10/h2-5,8-9,14H,6-7H2,1H3,(H,15,16,17)
InChIKeyYKVUYMKCSUGRIK-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.18
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (PubChem CID 113438644) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
PubChem CID113438644
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCC(Cc1ccc(Cl)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H15ClN4/c1-9(14-7-12-15-8-16-17-12)6-10-2-4-11(13)5-3-10/h2-5,8-9,14H,6-7H2,1H3,(H,15,16,17)
InChIKeyYKVUYMKCSUGRIK-UHFFFAOYSA-N
XLogP2.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (CID 113438644) is 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is CC(Cc1ccc(Cl)cc1)NCc1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The InChIKey is YKVUYMKCSUGRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9(14-7-12-15-8-16-17-12)6-10-2-4-11(13)5-3-10/h2-5,8-9,14H,6-7H2,1H3,(H,15,16,17).
What are the key properties of 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine has a molecular weight of 250.73 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is sourced from PubChem (CID 113438644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).