6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol

C12H22N4OS — CID 107703973

IUPAC6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
SMILESNCc1nnc(SCCCCCCO)n1C1CC1
InChIInChI=1S/C12H22N4OS/c13-9-11-14-15-12(16(11)10-5-6-10)18-8-4-2-1-3-7-17/h10,17H,1-9,13H2
InChIKeyBVSXDCKWQUXKOK-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.72
Rot. Bonds9

About 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol

6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol (PubChem CID 107703973) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol.

Molecular Properties

Compound Name6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
PubChem CID107703973
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
SMILESNCc1nnc(SCCCCCCO)n1C1CC1
InChIInChI=1S/C12H22N4OS/c13-9-11-14-15-12(16(11)10-5-6-10)18-8-4-2-1-3-7-17/h10,17H,1-9,13H2
InChIKeyBVSXDCKWQUXKOK-UHFFFAOYSA-N
XLogP1.72
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314462
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
[4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314202
[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 82927901
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922490
2-[[4-cyclopropyl-5-(3-hydroxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392156
[4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 55204871
3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 110882921
2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-ol
CID 63314390
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
CID 107530249
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314947

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
The IUPAC name of 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol (CID 107703973) is 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol.
What is the SMILES notation for 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
The canonical SMILES for 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol is NCc1nnc(SCCCCCCO)n1C1CC1.
What is the InChIKey of 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
The InChIKey is BVSXDCKWQUXKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c13-9-11-14-15-12(16(11)10-5-6-10)18-8-4-2-1-3-7-17/h10,17H,1-9,13H2.
What are the key properties of 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol has a molecular weight of 270.40 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol is sourced from PubChem (CID 107703973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).