3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole

C16H16ClN3S2 — CID 69011340

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole
SMILESCCc1ccccc1Cn1cnc(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C16H16ClN3S2/c1-2-12-5-3-4-6-13(12)9-20-11-18-16(19-20)21-10-14-7-8-15(17)22-14/h3-8,11H,2,9-10H2,1H3
InChIKeyCGKDPMDDBIOZCI-UHFFFAOYSA-N
MW349.91 g/mol
LogP4.90
Rot. Bonds6

About 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole (PubChem CID 69011340) has the molecular formula C16H16ClN3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole
PubChem CID69011340
Molecular FormulaC16H16ClN3S2
Molecular Weight349.91 g/mol
Exact Mass349.05
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole
SMILESCCc1ccccc1Cn1cnc(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C16H16ClN3S2/c1-2-12-5-3-4-6-13(12)9-20-11-18-16(19-20)21-10-14-7-8-15(17)22-14/h3-8,11H,2,9-10H2,1H3
InChIKeyCGKDPMDDBIOZCI-UHFFFAOYSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorobenzyl)sulfanyl]-N-[(3-methyl-2-thienyl)methyl]-4H-1,2,4-triazol-4-amine
CID 4272776
5-(5-Chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5234926
5-(4-Chlorophenyl)-7-(3-methylthiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 3565022
4-(4-chlorophenyl)-1-[1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine
CID 117849096
5-[1-(3-Chloro-4-fluorophenyl)ethylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 51124149
5-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 52520434
5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole
CID 52528255
5-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole
CID 52528256
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 55476581
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 60359194
5-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 133748416
2-(4-Chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile
CID 19738044

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole (CID 69011340) is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole is CCc1ccccc1Cn1cnc(SCc2ccc(Cl)s2)n1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole?
The InChIKey is CGKDPMDDBIOZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S2/c1-2-12-5-3-4-6-13(12)9-20-11-18-16(19-20)21-10-14-7-8-15(17)22-14/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole?
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole has a molecular weight of 349.91 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 69011340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).