3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole

C15H14ClN3S2 — CID 17383799

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(SCc3ccc(Cl)cc3)n2C)cs1
InChIInChI=1S/C15H14ClN3S2/c1-10-7-12(9-20-10)14-17-18-15(19(14)2)21-8-11-3-5-13(16)6-4-11/h3-7,9H,8H2,1-2H3
InChIKeyQQFBYKSNSXBMTO-UHFFFAOYSA-N
MW335.89 g/mol
LogP4.80
Rot. Bonds4

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

3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole (PubChem CID 17383799) has the molecular formula C15H14ClN3S2 and a molecular weight of 335.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
PubChem CID17383799
Molecular FormulaC15H14ClN3S2
Molecular Weight335.89 g/mol
Exact Mass335.03
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(SCc3ccc(Cl)cc3)n2C)cs1
InChIInChI=1S/C15H14ClN3S2/c1-10-7-12(9-20-10)14-17-18-15(19(14)2)21-8-11-3-5-13(16)6-4-11/h3-7,9H,8H2,1-2H3
InChIKeyQQFBYKSNSXBMTO-UHFFFAOYSA-N
XLogP4.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.89
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717655
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole
CID 19719930
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717638
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19720388
methyl 2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19717651
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine
CID 5108642

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole (CID 17383799) is 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole is Cc1cc(-c2nnc(SCc3ccc(Cl)cc3)n2C)cs1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is QQFBYKSNSXBMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S2/c1-10-7-12(9-20-10)14-17-18-15(19(14)2)21-8-11-3-5-13(16)6-4-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 335.89 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 17383799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).