6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine

C9H18N4S — CID 106808273

IUPAC6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine
SMILESCCC(N)CCCSc1nncn1C
InChIInChI=1S/C9H18N4S/c1-3-8(10)5-4-6-14-9-12-11-7-13(9)2/h7-8H,3-6,10H2,1-2H3
InChIKeyASSZMJIIQKRQBS-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.42
Rot. Bonds6

About 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine

6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine (PubChem CID 106808273) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine.

Molecular Properties

Compound Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine
PubChem CID106808273
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine
SMILESCCC(N)CCCSc1nncn1C
InChIInChI=1S/C9H18N4S/c1-3-8(10)5-4-6-14-9-12-11-7-13(9)2/h7-8H,3-6,10H2,1-2H3
InChIKeyASSZMJIIQKRQBS-UHFFFAOYSA-N
XLogP1.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine?
The IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine (CID 106808273) is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine.
What is the SMILES notation for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine?
The canonical SMILES for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine is CCC(N)CCCSc1nncn1C.
What is the InChIKey of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine?
The InChIKey is ASSZMJIIQKRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-3-8(10)5-4-6-14-9-12-11-7-13(9)2/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine?
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine has a molecular weight of 214.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine is sourced from PubChem (CID 106808273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).