2-(4-butyltriazol-1-yl)ethane-1,1-diol

C8H15N3O2 — CID 134693282

IUPAC2-(4-butyltriazol-1-yl)ethane-1,1-diol
SMILESCCCCc1cn(CC(O)O)nn1
InChIInChI=1S/C8H15N3O2/c1-2-3-4-7-5-11(10-9-7)6-8(12)13/h5,8,12-13H,2-4,6H2,1H3
InChIKeyPUTSTAJIWCQKQU-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.07
Rot. Bonds5

About 2-(4-butyltriazol-1-yl)ethane-1,1-diol

2-(4-butyltriazol-1-yl)ethane-1,1-diol (PubChem CID 134693282) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-(4-butyltriazol-1-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(4-butyltriazol-1-yl)ethane-1,1-diol
PubChem CID134693282
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name2-(4-butyltriazol-1-yl)ethane-1,1-diol
SMILESCCCCc1cn(CC(O)O)nn1
InChIInChI=1S/C8H15N3O2/c1-2-3-4-7-5-11(10-9-7)6-8(12)13/h5,8,12-13H,2-4,6H2,1H3
InChIKeyPUTSTAJIWCQKQU-UHFFFAOYSA-N
XLogP-0.07
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-propyltriazol-1-yl)acetate
CID 71590833
2-(4-Pentyl-1h-1,2,3-triazol-1-yl)acetic acid
CID 70682318
2-(4-Dodecyltriazol-1-yl)acetic acid
CID 70696953
1-(4-Butyltriazol-1-yl)hex-5-en-2-ol
CID 56649156
Ethyl 2-(4-butyl-1H-1,2,3-triazol-1-yl)acetate
CID 49835970
3-(4-Butan-2-yltriazol-1-yl)-1,1,1-trifluoropropan-2-ol
CID 132246971
4-(1-Ethyltriazol-4-yl)butan-1-ol
CID 155005936
2-[4-(2-Hydroxyethyl)-1h-1,2,3-triazol-1-yl]-ethane-1,1-diol
CID 134693278
2-[4-(1-Hydroxyethyl)-1h-1,2,3-triazol-1-yl]-ethane-1,1-diol
CID 134693279
4-Butyl-1-(2,2-diethoxyethyl)-1h-1,2,3-triazole
CID 134693317
2-(4-Propyltriazol-1-yl)ethyl sulfite
CID 139211395
2-(4-Butyltriazol-1-yl)ethyl sulfite
CID 139211397

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyltriazol-1-yl)ethane-1,1-diol?
The IUPAC name of 2-(4-butyltriazol-1-yl)ethane-1,1-diol (CID 134693282) is 2-(4-butyltriazol-1-yl)ethane-1,1-diol.
What is the SMILES notation for 2-(4-butyltriazol-1-yl)ethane-1,1-diol?
The canonical SMILES for 2-(4-butyltriazol-1-yl)ethane-1,1-diol is CCCCc1cn(CC(O)O)nn1.
What is the InChIKey of 2-(4-butyltriazol-1-yl)ethane-1,1-diol?
The InChIKey is PUTSTAJIWCQKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-2-3-4-7-5-11(10-9-7)6-8(12)13/h5,8,12-13H,2-4,6H2,1H3.
What are the key properties of 2-(4-butyltriazol-1-yl)ethane-1,1-diol?
2-(4-butyltriazol-1-yl)ethane-1,1-diol has a molecular weight of 185.23 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyltriazol-1-yl)ethane-1,1-diol is sourced from PubChem (CID 134693282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).