3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C7H12N4OS — CID 130702996

IUPAC3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC1(CSc2nncn2N)COC1
InChIInChI=1S/C7H12N4OS/c1-7(2-12-3-7)4-13-6-10-9-5-11(6)8/h5H,2-4,8H2,1H3
InChIKeyKMLQQRVDGSIGHR-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.12
Rot. Bonds3

About 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 130702996) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID130702996
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC1(CSc2nncn2N)COC1
InChIInChI=1S/C7H12N4OS/c1-7(2-12-3-7)4-13-6-10-9-5-11(6)8/h5H,2-4,8H2,1H3
InChIKeyKMLQQRVDGSIGHR-UHFFFAOYSA-N
XLogP0.12
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 130702996) is 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is CC1(CSc2nncn2N)COC1.
What is the InChIKey of 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is KMLQQRVDGSIGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-7(2-12-3-7)4-13-6-10-9-5-11(6)8/h5H,2-4,8H2,1H3.
What are the key properties of 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 200.27 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyloxetan-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 130702996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).