3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine

C17H17ClN4S — CID 9119985

IUPAC3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCCc2ccccc2)nnc1-c1ccccc1Cl
InChIInChI=1S/C17H17ClN4S/c18-15-11-5-4-10-14(15)16-20-21-17(22(16)19)23-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12,19H2
InChIKeyPYAAXWMVDVTEGP-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.04
Rot. Bonds6

About 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine

3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 9119985) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID9119985
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC Name3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCCc2ccccc2)nnc1-c1ccccc1Cl
InChIInChI=1S/C17H17ClN4S/c18-15-11-5-4-10-14(15)16-20-21-17(22(16)19)23-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12,19H2
InChIKeyPYAAXWMVDVTEGP-UHFFFAOYSA-N
XLogP4.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686070
3-(2-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861342
3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3810232
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3996832
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
3-(2-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601584
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 84601594
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2944951
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine (CID 9119985) is 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine is Nn1c(SCCCc2ccccc2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is PYAAXWMVDVTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4S/c18-15-11-5-4-10-14(15)16-20-21-17(22(16)19)23-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12,19H2.
What are the key properties of 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 344.87 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 9119985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).