N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine

C12H15ClN4 — CID 114854107

IUPACN-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C12H15ClN4/c1-9(2)15-6-10-3-4-11(13)5-12(10)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3
InChIKeyYWJQZNNWBYRNAN-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.42
Rot. Bonds4

About N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine

N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 114854107) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
PubChem CID114854107
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC NameN-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C12H15ClN4/c1-9(2)15-6-10-3-4-11(13)5-12(10)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3
InChIKeyYWJQZNNWBYRNAN-UHFFFAOYSA-N
XLogP2.42
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 114862348
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854525
N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114927325
1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole
CID 21023614
N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114069077
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
CID 90988764
N-[(4-chloro-2-indazol-1-ylphenyl)methyl]propan-2-amine
CID 114854473
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine
CID 120836992
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846056
N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine
CID 114854134

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine (CID 114854107) is N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Cl)cc1-n1cncn1.
What is the InChIKey of N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is YWJQZNNWBYRNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9(2)15-6-10-3-4-11(13)5-12(10)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 250.73 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114854107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).