3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C10H12N4S — CID 732053

IUPAC3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C10H12N4S/c1-7-2-4-8(5-3-7)6-15-10-12-9(11)13-14-10/h2-5H,6H2,1H3,(H3,11,12,13,14)
InChIKeyMVFRBGYNIPHBHO-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.99
Rot. Bonds3

About 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 732053) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID732053
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C10H12N4S/c1-7-2-4-8(5-3-7)6-15-10-12-9(11)13-14-10/h2-5H,6H2,1H3,(H3,11,12,13,14)
InChIKeyMVFRBGYNIPHBHO-UHFFFAOYSA-N
XLogP1.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(2,6-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732060
3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
3-benzylthio-1H-1,2,4-triazole
CID 706536
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
3-[(4-bromophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2034378
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
5-[(3-bromobenzyl)thio]-4H-1,2,4-triazol-3-amine
CID 1705641

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 732053) is 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1ccc(CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is MVFRBGYNIPHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-7-2-4-8(5-3-7)6-15-10-12-9(11)13-14-10/h2-5H,6H2,1H3,(H3,11,12,13,14).
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 220.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 732053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).