3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine

C9H18N4S — CID 61386351

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCSc1nncn1C
InChIInChI=1S/C9H18N4S/c1-8(2)10-5-4-6-14-9-12-11-7-13(9)3/h7-8,10H,4-6H2,1-3H3
InChIKeyLYKDFYFQZCCIMZ-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.30
Rot. Bonds6

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

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine (PubChem CID 61386351) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine
PubChem CID61386351
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCSc1nncn1C
InChIInChI=1S/C9H18N4S/c1-8(2)10-5-4-6-14-9-12-11-7-13(9)3/h7-8,10H,4-6H2,1-3H3
InChIKeyLYKDFYFQZCCIMZ-UHFFFAOYSA-N
XLogP1.30
TPSA42.74 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 ≤ 51.30
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 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine (CID 61386351) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCSc1nncn1C.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is LYKDFYFQZCCIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-8(2)10-5-4-6-14-9-12-11-7-13(9)3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 214.34 g/mol, XLogP of 1.30, 6 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]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 61386351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).