2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol

C9H13N5O2 — CID 174286581

IUPAC2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol
SMILESCC(O)C(CO)(c1ncn[nH]1)n1ccnc1
InChIInChI=1S/C9H13N5O2/c1-7(16)9(4-15,8-11-5-12-13-8)14-3-2-10-6-14/h2-3,5-7,15-16H,4H2,1H3,(H,11,12,13)
InChIKeyJWWXMOZYCHQKGE-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.88
Rot. Bonds4

About 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol

2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol (PubChem CID 174286581) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol.

Molecular Properties

Compound Name2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol
PubChem CID174286581
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol
SMILESCC(O)C(CO)(c1ncn[nH]1)n1ccnc1
InChIInChI=1S/C9H13N5O2/c1-7(16)9(4-15,8-11-5-12-13-8)14-3-2-10-6-14/h2-3,5-7,15-16H,4H2,1H3,(H,11,12,13)
InChIKeyJWWXMOZYCHQKGE-UHFFFAOYSA-N
XLogP-0.88
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[1-(2-methoxyethyl)imidazol-2-yl]ethyl]-1H-1,2,4-triazole
CID 173073541
(1-methylimidazol-2-yl)-(1H-1,2,4-triazol-5-yl)methanol
CID 65363337
(1-propylimidazol-2-yl)-(1H-1,2,4-triazol-5-yl)methanol
CID 65363338
(1-ethylimidazol-2-yl)-(1H-1,2,4-triazol-5-yl)methanol
CID 65363456
1-[5-[1-(Imidazol-1-ylmethyl)cyclopropyl]-1,2,4-triazol-1-yl]butan-2-ol
CID 72837638
2-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 79751545
2-(1-ethylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 79751634
2-(1-propylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 79751635
1-(1H-imidazol-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 80284550
1-(1H-imidazol-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 80284656
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(1H-imidazol-2-yl)ethanol
CID 80284859
1-(1H-imidazol-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 80284875

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol?
The IUPAC name of 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol (CID 174286581) is 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol.
What is the SMILES notation for 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol?
The canonical SMILES for 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol is CC(O)C(CO)(c1ncn[nH]1)n1ccnc1.
What is the InChIKey of 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol?
The InChIKey is JWWXMOZYCHQKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-7(16)9(4-15,8-11-5-12-13-8)14-3-2-10-6-14/h2-3,5-7,15-16H,4H2,1H3,(H,11,12,13).
What are the key properties of 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol?
2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol has a molecular weight of 223.24 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-2-(1H-1,2,4-triazol-5-yl)butane-1,3-diol is sourced from PubChem (CID 174286581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).