3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile

C15H12ClN5S2 — CID 133427196

IUPAC3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCCn1c(Sc2snc(Cl)c2C#N)nnc1-c1cccc(C)c1
InChIInChI=1S/C15H12ClN5S2/c1-3-21-13(10-6-4-5-9(2)7-10)18-19-15(21)22-14-11(8-17)12(16)20-23-14/h4-7H,3H2,1-2H3
InChIKeyJMCYEQACGOBBHD-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.41
Rot. Bonds4

About 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 133427196) has the molecular formula C15H12ClN5S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID133427196
Molecular FormulaC15H12ClN5S2
Molecular Weight361.88 g/mol
Exact Mass361.02
IUPAC Name3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCCn1c(Sc2snc(Cl)c2C#N)nnc1-c1cccc(C)c1
InChIInChI=1S/C15H12ClN5S2/c1-3-21-13(10-6-4-5-9(2)7-10)18-19-15(21)22-14-11(8-17)12(16)20-23-14/h4-7H,3H2,1-2H3
InChIKeyJMCYEQACGOBBHD-UHFFFAOYSA-N
XLogP4.41
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile with MolForge

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Related Compounds

3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133427037
3-chloro-5-(3-methylphenyl)-1,2-thiazole-4-carbonitrile
CID 10988209
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 112812101
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78763324
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78840215
7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133427194
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19728718
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881161

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (CID 133427196) is 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is CCn1c(Sc2snc(Cl)c2C#N)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is JMCYEQACGOBBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5S2/c1-3-21-13(10-6-4-5-9(2)7-10)18-19-15(21)22-14-11(8-17)12(16)20-23-14/h4-7H,3H2,1-2H3.
What are the key properties of 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 361.88 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133427196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).