3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine

C7H10N4OS — CID 131154561

IUPAC3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOCC#CCSc1nncn1N
InChIInChI=1S/C7H10N4OS/c1-12-4-2-3-5-13-7-10-9-6-11(7)8/h6H,4-5,8H2,1H3
InChIKeySWUNZNNSWZEHHU-UHFFFAOYSA-N
MW198.25 g/mol
LogP-0.27
Rot. Bonds3

About 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine

3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 131154561) has the molecular formula C7H10N4OS and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID131154561
Molecular FormulaC7H10N4OS
Molecular Weight198.25 g/mol
Exact Mass198.06
IUPAC Name3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOCC#CCSc1nncn1N
InChIInChI=1S/C7H10N4OS/c1-12-4-2-3-5-13-7-10-9-6-11(7)8/h6H,4-5,8H2,1H3
InChIKeySWUNZNNSWZEHHU-UHFFFAOYSA-N
XLogP-0.27
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine (CID 131154561) is 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine is COCC#CCSc1nncn1N.
What is the InChIKey of 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is SWUNZNNSWZEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4OS/c1-12-4-2-3-5-13-7-10-9-6-11(7)8/h6H,4-5,8H2,1H3.
What are the key properties of 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine?
3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 198.25 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybut-2-ynylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 131154561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).