4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine

C13H15ClN4S — CID 78790554

IUPAC4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
SMILESC=C(Cl)CSc1nnc(-c2ccncc2)n1CCC
InChIInChI=1S/C13H15ClN4S/c1-3-8-18-12(11-4-6-15-7-5-11)16-17-13(18)19-9-10(2)14/h4-7H,2-3,8-9H2,1H3
InChIKeyUQWKYKGNRPZYEX-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.59
Rot. Bonds6

About 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine

4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 78790554) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
PubChem CID78790554
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
SMILESC=C(Cl)CSc1nnc(-c2ccncc2)n1CCC
InChIInChI=1S/C13H15ClN4S/c1-3-8-18-12(11-4-6-15-7-5-11)16-17-13(18)19-9-10(2)14/h4-7H,2-3,8-9H2,1H3
InChIKeyUQWKYKGNRPZYEX-UHFFFAOYSA-N
XLogP3.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40633093
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685
N-(4-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363081
N-(4-methylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081416
4-[4-(2-methoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 47095776
N-[(2-chlorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363071
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78866077
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681829
N-(3-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363010
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
1-(2-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3152924

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine (CID 78790554) is 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine is C=C(Cl)CSc1nnc(-c2ccncc2)n1CCC.
What is the InChIKey of 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is UQWKYKGNRPZYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-3-8-18-12(11-4-6-15-7-5-11)16-17-13(18)19-9-10(2)14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine?
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 294.81 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 78790554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).