1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid

C14H26N4O3 — CID 154910003

IUPAC1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid
SMILESCCc1n[nH]c(CN2CCC(O)CC(C)(C)C2)n1.O=CO
InChIInChI=1S/C13H24N4O.CH2O2/c1-4-11-14-12(16-15-11)8-17-6-5-10(18)7-13(2,3)9-17;2-1-3/h10,18H,4-9H2,1-3H3,(H,14,15,16);1H,(H,2,3)
InChIKeyOTQNMGHINNADNQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.05
Rot. Bonds3

About 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid

1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid (PubChem CID 154910003) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid.

Molecular Properties

Compound Name1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid
PubChem CID154910003
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid
SMILESCCc1n[nH]c(CN2CCC(O)CC(C)(C)C2)n1.O=CO
InChIInChI=1S/C13H24N4O.CH2O2/c1-4-11-14-12(16-15-11)8-17-6-5-10(18)7-13(2,3)9-17;2-1-3/h10,18H,4-9H2,1-3H3,(H,14,15,16);1H,(H,2,3)
InChIKeyOTQNMGHINNADNQ-UHFFFAOYSA-N
XLogP1.05
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-3-methylbutan-1-ol
CID 124751586
(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918673
2-(3,4-dichlorophenyl)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]morpholine;formic acid
CID 163340417
5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine
CID 167863240
N-[[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 131937883
3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid
CID 171686535
(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599542
2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal
CID 131219160
1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol
CID 131905273
1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol
CID 131949611
4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethylmorpholine-2-carboxamide
CID 131935697
2-[3-[(3S)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126429690

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid?
The IUPAC name of 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid (CID 154910003) is 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid.
What is the SMILES notation for 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid?
The canonical SMILES for 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid is CCc1n[nH]c(CN2CCC(O)CC(C)(C)C2)n1.O=CO.
What is the InChIKey of 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid?
The InChIKey is OTQNMGHINNADNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O.CH2O2/c1-4-11-14-12(16-15-11)8-17-6-5-10(18)7-13(2,3)9-17;2-1-3/h10,18H,4-9H2,1-3H3,(H,14,15,16);1H,(H,2,3).
What are the key properties of 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid?
1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid has a molecular weight of 298.39 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid is sourced from PubChem (CID 154910003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).