N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

C12H15ClN4 — CID 65360528

IUPACN-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C12H15ClN4/c1-2-6-14-11(12-15-8-16-17-12)9-4-3-5-10(13)7-9/h3-5,7-8,11,14H,2,6H2,1H3,(H,15,16,17)
InChIKeyQKCCMIULPQBGEC-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.55
Rot. Bonds5

About N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 65360528) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID65360528
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC NameN-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C12H15ClN4/c1-2-6-14-11(12-15-8-16-17-12)9-4-3-5-10(13)7-9/h3-5,7-8,11,14H,2,6H2,1H3,(H,15,16,17)
InChIKeyQKCCMIULPQBGEC-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
N-[(3-cyclopropyloxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 114521795
N-[(3-chlorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497693
N-[(3-chlorophenyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 43625480
N-[(3-chlorophenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 60819696
N-[(3-chlorophenyl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64989692
N-[2,3-dihydro-1,4-benzodioxin-6-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360463
N-[(3-chlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496153
N-[(3-chlorophenyl)-(4-methyl-2-pyridinyl)methyl]propan-1-amine
CID 63840842
N-[(3-chlorophenyl)-(3,6-dimethylpyridazin-4-yl)methyl]propan-1-amine
CID 105106643
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
N-[(3-chlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 115812106

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 65360528) is N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1cccc(Cl)c1)c1ncn[nH]1.
What is the InChIKey of N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is QKCCMIULPQBGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-2-6-14-11(12-15-8-16-17-12)9-4-3-5-10(13)7-9/h3-5,7-8,11,14H,2,6H2,1H3,(H,15,16,17).
What are the key properties of N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine has a molecular weight of 250.73 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 65360528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).