4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C20H22ClN5S — CID 1374593

IUPAC4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(-n2c(SCCN3CCCCC3)nnc2-c2ccncc2)c1
InChIInChI=1S/C20H22ClN5S/c21-17-5-4-6-18(15-17)26-19(16-7-9-22-10-8-16)23-24-20(26)27-14-13-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14H2
InChIKeyWRQWBUZYKSZAGX-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.56
Rot. Bonds6

About 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 1374593) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID1374593
Molecular FormulaC20H22ClN5S
Molecular Weight399.95 g/mol
Exact Mass399.13
IUPAC Name4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(-n2c(SCCN3CCCCC3)nnc2-c2ccncc2)c1
InChIInChI=1S/C20H22ClN5S/c21-17-5-4-6-18(15-17)26-19(16-7-9-22-10-8-16)23-24-20(26)27-14-13-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14H2
InChIKeyWRQWBUZYKSZAGX-UHFFFAOYSA-N
XLogP4.56
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1133335
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 42771930
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 4211740
3-[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1151000
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 86776911
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1200287
N-(3-chlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005600
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1374581
(1R)-1-[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]ethanamine
CID 126453256
N-(4-acetylphenyl)-2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132093
4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126108953
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 3490711

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 1374593) is 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is Clc1cccc(-n2c(SCCN3CCCCC3)nnc2-c2ccncc2)c1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WRQWBUZYKSZAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5S/c21-17-5-4-6-18(15-17)26-19(16-7-9-22-10-8-16)23-24-20(26)27-14-13-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14H2.
What are the key properties of 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 399.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1374593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).