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

C18H18ClN3OS — CID 4679311

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(Cc2nnc(SCc3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22-17(11-13-5-9-16(23-2)10-6-13)20-21-18(22)24-12-14-3-7-15(19)8-4-14/h3-10H,11-12H2,1-2H3
InChIKeyDREOWMVWOFQSQK-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.36
Rot. Bonds6

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

3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 4679311) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
PubChem CID4679311
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(Cc2nnc(SCc3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22-17(11-13-5-9-16(23-2)10-6-13)20-21-18(22)24-12-14-3-7-15(19)8-4-14/h3-10H,11-12H2,1-2H3
InChIKeyDREOWMVWOFQSQK-UHFFFAOYSA-N
XLogP4.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
3-[(4-fluorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazole
CID 3998723
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
CID 2820690
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine
CID 5108642
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 4823916
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
N-(3,4-difluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole (CID 4679311) is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole is COc1ccc(Cc2nnc(SCc3ccc(Cl)cc3)n2C)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is DREOWMVWOFQSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-22-17(11-13-5-9-16(23-2)10-6-13)20-21-18(22)24-12-14-3-7-15(19)8-4-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 359.88 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 4679311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).