3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole

C19H21N3S — CID 126101832

IUPAC3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H21N3S/c1-3-13-22-18(17-7-5-4-6-8-17)20-21-19(22)23-14-16-11-9-15(2)10-12-16/h4-12H,3,13-14H2,1-2H3
InChIKeyHPRQQFBNDFKSBB-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.96
Rot. Bonds6

About 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole

3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole (PubChem CID 126101832) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
PubChem CID126101832
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H21N3S/c1-3-13-22-18(17-7-5-4-6-8-17)20-21-19(22)23-14-16-11-9-15(2)10-12-16/h4-12H,3,13-14H2,1-2H3
InChIKeyHPRQQFBNDFKSBB-UHFFFAOYSA-N
XLogP4.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723721
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 19717278
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 18227756
3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 17300614
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole (CID 126101832) is 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole is CCCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole?
The InChIKey is HPRQQFBNDFKSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-3-13-22-18(17-7-5-4-6-8-17)20-21-19(22)23-14-16-11-9-15(2)10-12-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole?
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole has a molecular weight of 323.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 126101832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).