3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

C13H17N3S — CID 3543616

IUPAC3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(C(C)C)n2)cc1
InChIInChI=1S/C13H17N3S/c1-9(2)12-14-13(16-15-12)17-8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16)
InChIKeyKJEPFBAQMZXIEY-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.53
Rot. Bonds4

About 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 3543616) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID3543616
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(C(C)C)n2)cc1
InChIInChI=1S/C13H17N3S/c1-9(2)12-14-13(16-15-12)17-8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16)
InChIKeyKJEPFBAQMZXIEY-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097
1-(4-ethylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2161868
3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 167880005
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 799705
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline
CID 28915615
3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 25388624
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole (CID 3543616) is 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole is Cc1ccc(CSc2n[nH]c(C(C)C)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is KJEPFBAQMZXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(2)12-14-13(16-15-12)17-8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 247.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 3543616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).