3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine

C8H16N4S — CID 43530546

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine
SMILESCCC(CCN)Sc1nncn1C
InChIInChI=1S/C8H16N4S/c1-3-7(4-5-9)13-8-11-10-6-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyYKNJQUOWESKSSE-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.03
Rot. Bonds5

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine (PubChem CID 43530546) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine
PubChem CID43530546
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine
SMILESCCC(CCN)Sc1nncn1C
InChIInChI=1S/C8H16N4S/c1-3-7(4-5-9)13-8-11-10-6-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyYKNJQUOWESKSSE-UHFFFAOYSA-N
XLogP1.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine (CID 43530546) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine is CCC(CCN)Sc1nncn1C.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine?
The InChIKey is YKNJQUOWESKSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-3-7(4-5-9)13-8-11-10-6-12(8)2/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine has a molecular weight of 200.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine is sourced from PubChem (CID 43530546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).