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

C10H12N4OS — CID 4304372

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-16-10-12-9(11)13-14-10/h2-5H,6H2,1H3,(H3,11,12,13,14)
InChIKeyBUYHGFKZPVRFHJ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.69
Rot. Bonds4

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

3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 4304372) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID4304372
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-16-10-12-9(11)13-14-10/h2-5H,6H2,1H3,(H3,11,12,13,14)
InChIKeyBUYHGFKZPVRFHJ-UHFFFAOYSA-N
XLogP1.69
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 4304372) is 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccc(CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is BUYHGFKZPVRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-16-10-12-9(11)13-14-10/h2-5H,6H2,1H3,(H3,11,12,13,14).
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 236.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 4304372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).