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

C13H17ClN4 — CID 64547504

IUPACN-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(NCCCc1ncn[nH]1)c1ccccc1Cl
InChIInChI=1S/C13H17ClN4/c1-10(11-5-2-3-6-12(11)14)15-8-4-7-13-16-9-17-18-13/h2-3,5-6,9-10,15H,4,7-8H2,1H3,(H,16,17,18)
InChIKeyWZIDRLFJGGIJDZ-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.74
Rot. Bonds6

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

N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64547504) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64547504
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(NCCCc1ncn[nH]1)c1ccccc1Cl
InChIInChI=1S/C13H17ClN4/c1-10(11-5-2-3-6-12(11)14)15-8-4-7-13-16-9-17-18-13/h2-3,5-6,9-10,15H,4,7-8H2,1H3,(H,16,17,18)
InChIKeyWZIDRLFJGGIJDZ-UHFFFAOYSA-N
XLogP2.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517417
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517608
N-(1-naphthalen-2-ylethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547875
N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548047
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[1-(4-propan-2-yloxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548241
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine
CID 115677066
N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
CID 103916408
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol
CID 64547757
(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 99715695

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64547504) is N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is CC(NCCCc1ncn[nH]1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is WZIDRLFJGGIJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-10(11-5-2-3-6-12(11)14)15-8-4-7-13-16-9-17-18-13/h2-3,5-6,9-10,15H,4,7-8H2,1H3,(H,16,17,18).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 264.76 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64547504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).