5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

C11H22N4OS — CID 63313976

IUPAC5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCCCn1c(CN)nnc1SCCCCCO
InChIInChI=1S/C11H22N4OS/c1-2-6-15-10(9-12)13-14-11(15)17-8-5-3-4-7-16/h16H,2-9,12H2,1H3
InChIKeyQFBBPCYASARAEU-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.40
Rot. Bonds9

About 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (PubChem CID 63313976) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
PubChem CID63313976
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCCCn1c(CN)nnc1SCCCCCO
InChIInChI=1S/C11H22N4OS/c1-2-6-15-10(9-12)13-14-11(15)17-8-5-3-4-7-16/h16H,2-9,12H2,1H3
InChIKeyQFBBPCYASARAEU-UHFFFAOYSA-N
XLogP1.40
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The IUPAC name of 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (CID 63313976) is 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.
What is the SMILES notation for 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The canonical SMILES for 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is CCCn1c(CN)nnc1SCCCCCO.
What is the InChIKey of 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The InChIKey is QFBBPCYASARAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-2-6-15-10(9-12)13-14-11(15)17-8-5-3-4-7-16/h16H,2-9,12H2,1H3.
What are the key properties of 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol has a molecular weight of 258.39 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is sourced from PubChem (CID 63313976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).