2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde

C7H13N3O2 — CID 174322105

IUPAC2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESC[C@@H](CCO)N1NC=NC1C=O
InChIInChI=1S/C7H13N3O2/c1-6(2-3-11)10-7(4-12)8-5-9-10/h4-7,11H,2-3H2,1H3,(H,8,9)/t6-,7?/m0/s1
InChIKeyOOKICBPRPJHUTJ-PKPIPKONSA-N
MW171.20 g/mol
LogP-0.87
Rot. Bonds4

About 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde

2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde (PubChem CID 174322105) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
PubChem CID174322105
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESC[C@@H](CCO)N1NC=NC1C=O
InChIInChI=1S/C7H13N3O2/c1-6(2-3-11)10-7(4-12)8-5-9-10/h4-7,11H,2-3H2,1H3,(H,8,9)/t6-,7?/m0/s1
InChIKeyOOKICBPRPJHUTJ-PKPIPKONSA-N
XLogP-0.87
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-ol
CID 104550741
2-propan-2-yl-3,4-dihydropyrazole-4-carbaldehyde
CID 123134984
trans-(1R,2R)-2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-ol
CID 102735775
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
(3R)-3-(4-bromopyrazol-1-yl)butan-1-ol
CID 165127226
formyl chloride;3-methylbutan-1-ol
CID 88598720
2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate
CID 122575744
3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one
CID 83180918
2,4,6-trihydroxy-3-methylhexanal
CID 118501629
CID 59694833
CID 59694833
(2S)-6-hydroxy-2-methylhexanal
CID 129362666

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde (CID 174322105) is 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde is C[C@@H](CCO)N1NC=NC1C=O.
What is the InChIKey of 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The InChIKey is OOKICBPRPJHUTJ-PKPIPKONSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-6(2-3-11)10-7(4-12)8-5-9-10/h4-7,11H,2-3H2,1H3,(H,8,9)/t6-,7?/m0/s1.
What are the key properties of 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174322105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).