3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine

C6H12N4S — CID 61361424

IUPAC3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCSCCC(N)c1ncn[nH]1
InChIInChI=1S/C6H12N4S/c1-11-3-2-5(7)6-8-4-9-10-6/h4-5H,2-3,7H2,1H3,(H,8,9,10)
InChIKeyPEHMDBCHDCCNBA-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.56
Rot. Bonds4

About 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine

3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 61361424) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID61361424
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCSCCC(N)c1ncn[nH]1
InChIInChI=1S/C6H12N4S/c1-11-3-2-5(7)6-8-4-9-10-6/h4-5H,2-3,7H2,1H3,(H,8,9,10)
InChIKeyPEHMDBCHDCCNBA-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 61361424) is 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine is CSCCC(N)c1ncn[nH]1.
What is the InChIKey of 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is PEHMDBCHDCCNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-11-3-2-5(7)6-8-4-9-10-6/h4-5H,2-3,7H2,1H3,(H,8,9,10).
What are the key properties of 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 172.26 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 61361424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).