2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol

C14H26N4OS — CID 64805705

IUPAC2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol
SMILESCc1nnc(SCCCCC(C)(CO)NC2CC2)n1C
InChIInChI=1S/C14H26N4OS/c1-11-16-17-13(18(11)3)20-9-5-4-8-14(2,10-19)15-12-6-7-12/h12,15,19H,4-10H2,1-3H3
InChIKeyZCYVWNIDJYPIQE-UHFFFAOYSA-N
MW298.46 g/mol
LogP1.89
Rot. Bonds9

About 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol

2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol (PubChem CID 64805705) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol
PubChem CID64805705
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol
SMILESCc1nnc(SCCCCC(C)(CO)NC2CC2)n1C
InChIInChI=1S/C14H26N4OS/c1-11-16-17-13(18(11)3)20-9-5-4-8-14(2,10-19)15-12-6-7-12/h12,15,19H,4-10H2,1-3H3
InChIKeyZCYVWNIDJYPIQE-UHFFFAOYSA-N
XLogP1.89
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 51.89
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 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol (CID 64805705) is 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol is Cc1nnc(SCCCCC(C)(CO)NC2CC2)n1C.
What is the InChIKey of 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol?
The InChIKey is ZCYVWNIDJYPIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-11-16-17-13(18(11)3)20-9-5-4-8-14(2,10-19)15-12-6-7-12/h12,15,19H,4-10H2,1-3H3.
What are the key properties of 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol?
2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol has a molecular weight of 298.46 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexan-1-ol is sourced from PubChem (CID 64805705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).