3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole

C19H19N3OS — CID 42799246

IUPAC3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3)nnc2C2CC2)cc1
InChIInChI=1S/C19H19N3OS/c1-23-17-11-9-16(10-12-17)22-18(15-7-8-15)20-21-19(22)24-13-14-5-3-2-4-6-14/h2-6,9-12,15H,7-8,13H2,1H3
InChIKeyHWNOUHWVRRJAIU-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.45
Rot. Bonds6

About 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole

3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 42799246) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID42799246
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3)nnc2C2CC2)cc1
InChIInChI=1S/C19H19N3OS/c1-23-17-11-9-16(10-12-17)22-18(15-7-8-15)20-21-19(22)24-13-14-5-3-2-4-6-14/h2-6,9-12,15H,7-8,13H2,1H3
InChIKeyHWNOUHWVRRJAIU-UHFFFAOYSA-N
XLogP4.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42799260
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200
N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 1445645
3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole
CID 42798458
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 112802992
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole (CID 42799246) is 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(SCc3ccccc3)nnc2C2CC2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is HWNOUHWVRRJAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-23-17-11-9-16(10-12-17)22-18(15-7-8-15)20-21-19(22)24-13-14-5-3-2-4-6-14/h2-6,9-12,15H,7-8,13H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 337.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).