4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol

C14H28N4O — CID 157038707

IUPAC4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol
SMILESCCC(C)(CO)CC(C)(CC)Cn1cc(CN)nn1
InChIInChI=1S/C14H28N4O/c1-5-13(3,9-14(4,6-2)11-19)10-18-8-12(7-15)16-17-18/h8,19H,5-7,9-11,15H2,1-4H3
InChIKeySKRMQIXYMPRJHX-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.95
Rot. Bonds8

About 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol

4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol (PubChem CID 157038707) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol.

Molecular Properties

Compound Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol
PubChem CID157038707
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol
SMILESCCC(C)(CO)CC(C)(CC)Cn1cc(CN)nn1
InChIInChI=1S/C14H28N4O/c1-5-13(3,9-14(4,6-2)11-19)10-18-8-12(7-15)16-17-18/h8,19H,5-7,9-11,15H2,1-4H3
InChIKeySKRMQIXYMPRJHX-UHFFFAOYSA-N
XLogP1.95
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol?
The IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol (CID 157038707) is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol.
What is the SMILES notation for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol?
The canonical SMILES for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol is CCC(C)(CO)CC(C)(CC)Cn1cc(CN)nn1.
What is the InChIKey of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol?
The InChIKey is SKRMQIXYMPRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-5-13(3,9-14(4,6-2)11-19)10-18-8-12(7-15)16-17-18/h8,19H,5-7,9-11,15H2,1-4H3.
What are the key properties of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol?
4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol has a molecular weight of 268.40 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-2-ethyl-2,4-dimethylhexan-1-ol is sourced from PubChem (CID 157038707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).