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

C10H20N4OS — CID 63314046

IUPAC5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCCn1c(CN)nnc1SCCCCCO
InChIInChI=1S/C10H20N4OS/c1-2-14-9(8-11)12-13-10(14)16-7-5-3-4-6-15/h15H,2-8,11H2,1H3
InChIKeyKYAKTHKHQABRMN-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.01
Rot. Bonds8

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

5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (PubChem CID 63314046) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
PubChem CID63314046
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCCn1c(CN)nnc1SCCCCCO
InChIInChI=1S/C10H20N4OS/c1-2-14-9(8-11)12-13-10(14)16-7-5-3-4-6-15/h15H,2-8,11H2,1H3
InChIKeyKYAKTHKHQABRMN-UHFFFAOYSA-N
XLogP1.01
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.01
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The IUPAC name of 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (CID 63314046) is 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.
What is the SMILES notation for 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The canonical SMILES for 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is CCn1c(CN)nnc1SCCCCCO.
What is the InChIKey of 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The InChIKey is KYAKTHKHQABRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-2-14-9(8-11)12-13-10(14)16-7-5-3-4-6-15/h15H,2-8,11H2,1H3.
What are the key properties of 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol has a molecular weight of 244.36 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is sourced from PubChem (CID 63314046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).