2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile

C7H8N4O2 — CID 82206581

IUPAC2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile
SMILESCOCc1c(C=O)nnn1CC#N
InChIInChI=1S/C7H8N4O2/c1-13-5-7-6(4-12)9-10-11(7)3-2-8/h4H,3,5H2,1H3
InChIKeyKFQXWPJJHIMIEQ-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.24
Rot. Bonds4

About 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile

2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile (PubChem CID 82206581) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile
PubChem CID82206581
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile
SMILESCOCc1c(C=O)nnn1CC#N
InChIInChI=1S/C7H8N4O2/c1-13-5-7-6(4-12)9-10-11(7)3-2-8/h4H,3,5H2,1H3
InChIKeyKFQXWPJJHIMIEQ-UHFFFAOYSA-N
XLogP-0.24
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile
CID 82206500
2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
CID 82206461
4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid
CID 82203769
5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
CID 82207379
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82221848
2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
CID 82206452
2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile
CID 82206393
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82195458
1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82196991
2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile
CID 82206661
5-(methoxymethyl)-1-methyltriazole-4-carbonitrile
CID 82207816

Frequently Asked Questions

What is the IUPAC name of 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile (CID 82206581) is 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile is COCc1c(C=O)nnn1CC#N.
What is the InChIKey of 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile?
The InChIKey is KFQXWPJJHIMIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-13-5-7-6(4-12)9-10-11(7)3-2-8/h4H,3,5H2,1H3.
What are the key properties of 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile?
2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile has a molecular weight of 180.17 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).