2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine

C6H12N4S — CID 62952254

IUPAC2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCSCc1nc(CCN)n[nH]1
InChIInChI=1S/C6H12N4S/c1-11-4-6-8-5(2-3-7)9-10-6/h2-4,7H2,1H3,(H,8,9,10)
InChIKeySBTIKXPWMNBTIL-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.17
Rot. Bonds4

About 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine

2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 62952254) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID62952254
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCSCc1nc(CCN)n[nH]1
InChIInChI=1S/C6H12N4S/c1-11-4-6-8-5(2-3-7)9-10-6/h2-4,7H2,1H3,(H,8,9,10)
InChIKeySBTIKXPWMNBTIL-UHFFFAOYSA-N
XLogP0.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 62952254) is 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine is CSCc1nc(CCN)n[nH]1.
What is the InChIKey of 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is SBTIKXPWMNBTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-11-4-6-8-5(2-3-7)9-10-6/h2-4,7H2,1H3,(H,8,9,10).
What are the key properties of 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 172.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 62952254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).