4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine

C20H16ClN5S — CID 99800781

IUPAC4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
SMILESNc1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C20H16ClN5S/c21-16-6-8-17(9-7-16)26-19(15-4-2-1-3-5-15)24-25-20(26)27-13-14-10-11-23-18(22)12-14/h1-12H,13H2,(H2,22,23)
InChIKeyQKGZWASMBNSYOK-UHFFFAOYSA-N
MW393.90 g/mol
LogP4.86
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine

4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine (PubChem CID 99800781) has the molecular formula C20H16ClN5S and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
PubChem CID99800781
Molecular FormulaC20H16ClN5S
Molecular Weight393.90 g/mol
Exact Mass393.08
IUPAC Name4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
SMILESNc1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C20H16ClN5S/c21-16-6-8-17(9-7-16)26-19(15-4-2-1-3-5-15)24-25-20(26)27-13-14-10-11-23-18(22)12-14/h1-12H,13H2,(H2,22,23)
InChIKeyQKGZWASMBNSYOK-UHFFFAOYSA-N
XLogP4.86
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-chlorophenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 126109039
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1342803
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine (CID 99800781) is 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine is Nc1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)ccn1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
The InChIKey is QKGZWASMBNSYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5S/c21-16-6-8-17(9-7-16)26-19(15-4-2-1-3-5-15)24-25-20(26)27-13-14-10-11-23-18(22)12-14/h1-12H,13H2,(H2,22,23).
What are the key properties of 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine has a molecular weight of 393.90 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 99800781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).