5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole

C18H15ClN6S2 — CID 133426877

IUPAC5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN6S2/c1-11(2)15-21-18(27-24-15)26-17-23-22-16(12-7-9-20-10-8-12)25(17)14-5-3-13(19)4-6-14/h3-11H,1-2H3
InChIKeyUKPQKCUDQHRAMN-UHFFFAOYSA-N
MW414.95 g/mol
LogP5.11
Rot. Bonds5

About 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole

5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 133426877) has the molecular formula C18H15ClN6S2 and a molecular weight of 414.95 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID133426877
Molecular FormulaC18H15ClN6S2
Molecular Weight414.95 g/mol
Exact Mass414.05
IUPAC Name5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN6S2/c1-11(2)15-21-18(27-24-15)26-17-23-22-16(12-7-9-20-10-8-12)25(17)14-5-3-13(19)4-6-14/h3-11H,1-2H3
InChIKeyUKPQKCUDQHRAMN-UHFFFAOYSA-N
XLogP5.11
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.95
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427481
5-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 133443960
5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427274
4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78761427
4-[4-(4-chlorophenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 126109039
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112780189
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 86776911
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112780171
5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 133443938
N-(4-acetylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112780097
4-[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 40757100
3-ethyl-5-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
CID 133427010

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole (CID 133426877) is 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is UKPQKCUDQHRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6S2/c1-11(2)15-21-18(27-24-15)26-17-23-22-16(12-7-9-20-10-8-12)25(17)14-5-3-13(19)4-6-14/h3-11H,1-2H3.
What are the key properties of 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 414.95 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 133426877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).