3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine

C19H15ClN4S2 — CID 29461594

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1-n1c(SCc2ccc(Cl)s2)nnc1-c1cccnc1
InChIInChI=1S/C19H15ClN4S2/c1-13-5-2-3-7-16(13)24-18(14-6-4-10-21-11-14)22-23-19(24)25-12-15-8-9-17(20)26-15/h2-11H,12H2,1H3
InChIKeyQYVSUWJRBXLGNP-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.64
Rot. Bonds5

About 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine

3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 29461594) has the molecular formula C19H15ClN4S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID29461594
Molecular FormulaC19H15ClN4S2
Molecular Weight398.94 g/mol
Exact Mass398.04
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1-n1c(SCc2ccc(Cl)s2)nnc1-c1cccnc1
InChIInChI=1S/C19H15ClN4S2/c1-13-5-2-3-7-16(13)24-18(14-6-4-10-21-11-14)22-23-19(24)25-12-15-8-9-17(20)26-15/h2-11H,12H2,1H3
InChIKeyQYVSUWJRBXLGNP-UHFFFAOYSA-N
XLogP5.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2365293
3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404
6-chloro-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 31713133
3-tert-butyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31529792
2-methyl-7-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482363
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 37326560
9-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46805754
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one
CID 17430541

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine (CID 29461594) is 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccccc1-n1c(SCc2ccc(Cl)s2)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is QYVSUWJRBXLGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4S2/c1-13-5-2-3-7-16(13)24-18(14-6-4-10-21-11-14)22-23-19(24)25-12-15-8-9-17(20)26-15/h2-11H,12H2,1H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 398.94 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 29461594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).