4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile

C20H10ClN5O — CID 1217849

IUPAC4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(Cl)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C20H10ClN5O/c21-15-5-7-16(8-6-15)27-20-10-14(12-23)13(11-22)9-19(20)26-18-4-2-1-3-17(18)24-25-26/h1-10H
InChIKeyMCOMLOWNBUKUCF-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.61
Rot. Bonds3

About 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile

4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile (PubChem CID 1217849) has the molecular formula C20H10ClN5O and a molecular weight of 371.79 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile
PubChem CID1217849
Molecular FormulaC20H10ClN5O
Molecular Weight371.79 g/mol
Exact Mass371.06
IUPAC Name4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(Cl)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C20H10ClN5O/c21-15-5-7-16(8-6-15)27-20-10-14(12-23)13(11-22)9-19(20)26-18-4-2-1-3-17(18)24-25-26/h1-10H
InChIKeyMCOMLOWNBUKUCF-UHFFFAOYSA-N
XLogP4.61
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-Benzotriazolyl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 666341
4-(1H-1,2,3-benzotriazol-1-yl)-5-(2-naphthyloxy)phthalonitrile
CID 1519540
4-(Benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile
CID 902694
4-Benzotriazol-1-yl-5-(3,4-dimethyl-phenoxy)-phthalonitrile
CID 1043852
4-Benzotriazolyl-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile
CID 1044964
4-(1H-1,2,3-benzotriazol-1-yl)-5-(2-chlorophenoxy)phthalonitrile
CID 1519542
4-(Benzotriazol-1-yl)-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
CID 1619547
4-(Benzotriazol-1-yl)-5-(4-cyclohexylphenoxy)benzene-1,2-dicarbonitrile
CID 1619568
4-(Benzotriazol-1-yl)-5-[4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
CID 1620196
4-(1-Benzotriazolyl)-5-(4-tritylphenoxy)phthalonitrile
CID 5003043
4-(1-Benzotriazolyl)-5-[4-(3-methylphenyl)-2-methylphenoxy]phthalonitrile
CID 19587898
4-(1-Benzotriazolyl)-5-(4-nonylphenoxy)phthalonitrile
CID 129768978

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile (CID 1217849) is 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile is N#Cc1cc(Oc2ccc(Cl)cc2)c(-n2nnc3ccccc32)cc1C#N.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is MCOMLOWNBUKUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClN5O/c21-15-5-7-16(8-6-15)27-20-10-14(12-23)13(11-22)9-19(20)26-18-4-2-1-3-17(18)24-25-26/h1-10H.
What are the key properties of 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 371.79 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 1217849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).