3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C17H14ClN7S — CID 78882236

IUPAC3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cnn(-c3ccccc3)n2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN7S/c18-13-6-4-5-12(9-13)16-21-22-17(24(16)19)26-11-14-10-20-25(23-14)15-7-2-1-3-8-15/h1-10H,11,19H2
InChIKeyMMLZPLIFCYZBNU-UHFFFAOYSA-N
MW383.87 g/mol
LogP3.19
Rot. Bonds5

About 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 78882236) has the molecular formula C17H14ClN7S and a molecular weight of 383.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID78882236
Molecular FormulaC17H14ClN7S
Molecular Weight383.87 g/mol
Exact Mass383.07
IUPAC Name3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cnn(-c3ccccc3)n2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN7S/c18-13-6-4-5-12(9-13)16-21-22-17(24(16)19)26-11-14-10-20-25(23-14)15-7-2-1-3-8-15/h1-10H,11,19H2
InChIKeyMMLZPLIFCYZBNU-UHFFFAOYSA-N
XLogP3.19
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3,5-bis(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 15499603
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2590699
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 78900982
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 7630602

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 78882236) is 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2cnn(-c3ccccc3)n2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is MMLZPLIFCYZBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7S/c18-13-6-4-5-12(9-13)16-21-22-17(24(16)19)26-11-14-10-20-25(23-14)15-7-2-1-3-8-15/h1-10H,11,19H2.
What are the key properties of 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 383.87 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 78882236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).