3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile

C6H8N4O2 — CID 171900355

IUPAC3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESN#CCC(O)C(O)c1ncn[nH]1
InChIInChI=1S/C6H8N4O2/c7-2-1-4(11)5(12)6-8-3-9-10-6/h3-5,11-12H,1H2,(H,8,9,10)
InChIKeyFGUAJRMSLMMYJH-UHFFFAOYSA-N
MW168.16 g/mol
LogP-0.89
Rot. Bonds3

About 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile

3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile (PubChem CID 171900355) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile
PubChem CID171900355
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESN#CCC(O)C(O)c1ncn[nH]1
InChIInChI=1S/C6H8N4O2/c7-2-1-4(11)5(12)6-8-3-9-10-6/h3-5,11-12H,1H2,(H,8,9,10)
InChIKeyFGUAJRMSLMMYJH-UHFFFAOYSA-N
XLogP-0.89
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 171859372
(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile
CID 90050625
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54104508
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile
CID 171901126
4-(3,5-dichloro-4-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900710
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile
CID 171901346
3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile
CID 43368395

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile (CID 171900355) is 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile is N#CCC(O)C(O)c1ncn[nH]1.
What is the InChIKey of 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The InChIKey is FGUAJRMSLMMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c7-2-1-4(11)5(12)6-8-3-9-10-6/h3-5,11-12H,1H2,(H,8,9,10).
What are the key properties of 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile has a molecular weight of 168.16 g/mol, XLogP of -0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile is sourced from PubChem (CID 171900355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).