2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile

C18H15ClN4O — CID 19858049

IUPAC2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
SMILESCC1(C)c2c(ccc3cc(C#N)c(Cn4cncn4)cc23)OC1Cl
InChIInChI=1S/C18H15ClN4O/c1-18(2)16-14-6-13(8-23-10-21-9-22-23)12(7-20)5-11(14)3-4-15(16)24-17(18)19/h3-6,9-10,17H,8H2,1-2H3
InChIKeyVQWSOUPPCWSFQO-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.59
Rot. Bonds2

About 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile

2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile (PubChem CID 19858049) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile.

Molecular Properties

Compound Name2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
PubChem CID19858049
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
SMILESCC1(C)c2c(ccc3cc(C#N)c(Cn4cncn4)cc23)OC1Cl
InChIInChI=1S/C18H15ClN4O/c1-18(2)16-14-6-13(8-23-10-21-9-22-23)12(7-20)5-11(14)3-4-15(16)24-17(18)19/h3-6,9-10,17H,8H2,1-2H3
InChIKeyVQWSOUPPCWSFQO-UHFFFAOYSA-N
XLogP3.59
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
CID 19858066
2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide
CID 19858065
4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585621
4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585513
1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one
CID 19811645
[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 11581191
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone
CID 138384120
2,6-bis(1,2,4-triazol-1-ylmethyl)pyridine
CID 102265098
1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide
CID 70384011
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
The IUPAC name of 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile (CID 19858049) is 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile.
What is the SMILES notation for 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
The canonical SMILES for 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile is CC1(C)c2c(ccc3cc(C#N)c(Cn4cncn4)cc23)OC1Cl.
What is the InChIKey of 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
The InChIKey is VQWSOUPPCWSFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-18(2)16-14-6-13(8-23-10-21-9-22-23)12(7-20)5-11(14)3-4-15(16)24-17(18)19/h3-6,9-10,17H,8H2,1-2H3.
What are the key properties of 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile has a molecular weight of 338.80 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile is sourced from PubChem (CID 19858049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).