3-prop-2-enylbenzotriazole-5-carbonitrile

C10H8N4 — CID 134298460

IUPAC3-prop-2-enylbenzotriazole-5-carbonitrile
SMILESC=CCn1nnc2ccc(C#N)cc21
InChIInChI=1S/C10H8N4/c1-2-5-14-10-6-8(7-11)3-4-9(10)12-13-14/h2-4,6H,1,5H2
InChIKeyDPKOFHPOQCCVKH-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.49
Rot. Bonds2

About 3-prop-2-enylbenzotriazole-5-carbonitrile

3-prop-2-enylbenzotriazole-5-carbonitrile (PubChem CID 134298460) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-prop-2-enylbenzotriazole-5-carbonitrile.

Molecular Properties

Compound Name3-prop-2-enylbenzotriazole-5-carbonitrile
PubChem CID134298460
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name3-prop-2-enylbenzotriazole-5-carbonitrile
SMILESC=CCn1nnc2ccc(C#N)cc21
InChIInChI=1S/C10H8N4/c1-2-5-14-10-6-8(7-11)3-4-9(10)12-13-14/h2-4,6H,1,5H2
InChIKeyDPKOFHPOQCCVKH-UHFFFAOYSA-N
XLogP1.49
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
CID 131420579
1-prop-2-enylindole-6-carbonitrile
CID 107917180
3-butan-2-ylbenzotriazole-5-carbonitrile
CID 134239510
5-isocyano-1-prop-2-enylbenzotriazole
CID 140845942
1-pent-4-enylindole-6-carbonitrile
CID 107917054
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
CID 134239588
3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147092
4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile
CID 53172634
3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53172620
4-methyl-1-prop-2-enylbenzotriazole
CID 134239382
5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
CID 82204604

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylbenzotriazole-5-carbonitrile?
The IUPAC name of 3-prop-2-enylbenzotriazole-5-carbonitrile (CID 134298460) is 3-prop-2-enylbenzotriazole-5-carbonitrile.
What is the SMILES notation for 3-prop-2-enylbenzotriazole-5-carbonitrile?
The canonical SMILES for 3-prop-2-enylbenzotriazole-5-carbonitrile is C=CCn1nnc2ccc(C#N)cc21.
What is the InChIKey of 3-prop-2-enylbenzotriazole-5-carbonitrile?
The InChIKey is DPKOFHPOQCCVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c1-2-5-14-10-6-8(7-11)3-4-9(10)12-13-14/h2-4,6H,1,5H2.
What are the key properties of 3-prop-2-enylbenzotriazole-5-carbonitrile?
3-prop-2-enylbenzotriazole-5-carbonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylbenzotriazole-5-carbonitrile is sourced from PubChem (CID 134298460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).