2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

C12H13ClN4S — CID 47140825

IUPAC2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESC=CCn1c(C)nnc1SCc1ccc(Cl)nc1
InChIInChI=1S/C12H13ClN4S/c1-3-6-17-9(2)15-16-12(17)18-8-10-4-5-11(13)14-7-10/h3-5,7H,1,6,8H2,2H3
InChIKeyGOCCSBCKZBWCQT-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.11
Rot. Bonds5

About 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (PubChem CID 47140825) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
PubChem CID47140825
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESC=CCn1c(C)nnc1SCc1ccc(Cl)nc1
InChIInChI=1S/C12H13ClN4S/c1-3-6-17-9(2)15-16-12(17)18-8-10-4-5-11(13)14-7-10/h3-5,7H,1,6,8H2,2H3
InChIKeyGOCCSBCKZBWCQT-UHFFFAOYSA-N
XLogP3.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (CID 47140825) is 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is C=CCn1c(C)nnc1SCc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The InChIKey is GOCCSBCKZBWCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-3-6-17-9(2)15-16-12(17)18-8-10-4-5-11(13)14-7-10/h3-5,7H,1,6,8H2,2H3.
What are the key properties of 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine has a molecular weight of 280.78 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is sourced from PubChem (CID 47140825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).