(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C18H16N4O3 — CID 6474816

IUPAC(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)n2nc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-19)22-20-14-6-4-5-7-15(14)21-22/h4-10H,1-3H3/b13-8-
InChIKeyHMDROLLCOQDVFD-JYRVWZFOSA-N
MW336.35 g/mol
LogP2.98
Rot. Bonds5

About (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 6474816) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID6474816
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)n2nc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-19)22-20-14-6-4-5-7-15(14)21-22/h4-10H,1-3H3/b13-8-
InChIKeyHMDROLLCOQDVFD-JYRVWZFOSA-N
XLogP2.98
TPSA82.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile
CID 56668432
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2431849
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 6474816) is (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)n2nc3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is HMDROLLCOQDVFD-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-19)22-20-14-6-4-5-7-15(14)21-22/h4-10H,1-3H3/b13-8-.
What are the key properties of (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 336.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6474816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).