(E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile

C6H6N4 — CID 130599092

IUPAC(E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C/C#N)nn1
InChIInChI=1S/C6H6N4/c1-10-5-6(8-9-10)3-2-4-7/h2-3,5H,1H3/b3-2+
InChIKeyGEGQPCJOXBXAFN-NSCUHMNNSA-N
MW134.14 g/mol
LogP0.35
Rot. Bonds1

About (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile

(E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile (PubChem CID 130599092) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile
PubChem CID130599092
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name(E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C/C#N)nn1
InChIInChI=1S/C6H6N4/c1-10-5-6(8-9-10)3-2-4-7/h2-3,5H,1H3/b3-2+
InChIKeyGEGQPCJOXBXAFN-NSCUHMNNSA-N
XLogP0.35
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
N-[(Z)-5,5-difluoro-1-(1-methyltriazol-4-yl)pent-1-enyl]ethanimine
CID 166966228
(E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile
CID 169172564
4-ethenyl-1-methyl-1H-1,2,3-triazole
CID 54142688
iridium;2-(1-methyltriazol-4-yl)-3H-pyridin-3-ide
CID 57746171
1-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]triazole
CID 89271238
1-Ethyl-4-penta-1,3-dien-3-yltriazole
CID 90775530
Triazolo[1,5-a]azocine
CID 91143004
4-Ethenyl-1-propan-2-yltriazole
CID 117682123
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole
CID 118390954
4-Cyclohepta-1,3,6-trien-1-yl-1-methyltriazole
CID 123164824

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile (CID 130599092) is (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile is Cn1cc(/C=C/C#N)nn1.
What is the InChIKey of (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile?
The InChIKey is GEGQPCJOXBXAFN-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H6N4/c1-10-5-6(8-9-10)3-2-4-7/h2-3,5H,1H3/b3-2+.
What are the key properties of (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile?
(E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile has a molecular weight of 134.14 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 130599092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).