3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H9Cl2N7O — CID 169345087

IUPAC3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1nn[nH]n1
InChIInChI=1S/C17H9Cl2N7O/c18-12-3-1-9(5-13(12)19)17-22-14-6-11(2-4-15(14)27-17)21-8-10(7-20)16-23-25-26-24-16/h1-6,8,21H,(H,23,24,25,26)
InChIKeyWRLHSEJBILNXSZ-UHFFFAOYSA-N
MW398.21 g/mol
LogP4.29
Rot. Bonds4

About 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345087) has the molecular formula C17H9Cl2N7O and a molecular weight of 398.21 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345087
Molecular FormulaC17H9Cl2N7O
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Name3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1nn[nH]n1
InChIInChI=1S/C17H9Cl2N7O/c18-12-3-1-9(5-13(12)19)17-22-14-6-11(2-4-15(14)27-17)21-8-10(7-20)16-23-25-26-24-16/h1-6,8,21H,(H,23,24,25,26)
InChIKeyWRLHSEJBILNXSZ-UHFFFAOYSA-N
XLogP4.29
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344471
3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345854
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343507
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403
2-chloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683555
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-fluorobenzamide
CID 1338265
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342585
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345087) is 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1nn[nH]n1.
What is the InChIKey of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is WRLHSEJBILNXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N7O/c18-12-3-1-9(5-13(12)19)17-22-14-6-11(2-4-15(14)27-17)21-8-10(7-20)16-23-25-26-24-16/h1-6,8,21H,(H,23,24,25,26).
What are the key properties of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 398.21 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).