3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C19H15N7O — CID 169344471

IUPAC3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(-c2nc3cc(NC=C(C#N)c4nn[nH]n4)cc(C)c3o2)cc1
InChIInChI=1S/C19H15N7O/c1-11-3-5-13(6-4-11)19-22-16-8-15(7-12(2)17(16)27-19)21-10-14(9-20)18-23-25-26-24-18/h3-8,10,21H,1-2H3,(H,23,24,25,26)
InChIKeyIRIADFOGGAQYQN-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.60
Rot. Bonds4

About 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344471) has the molecular formula C19H15N7O and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344471
Molecular FormulaC19H15N7O
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(-c2nc3cc(NC=C(C#N)c4nn[nH]n4)cc(C)c3o2)cc1
InChIInChI=1S/C19H15N7O/c1-11-3-5-13(6-4-11)19-22-16-8-15(7-12(2)17(16)27-19)21-10-14(9-20)18-23-25-26-24-18/h3-8,10,21H,1-2H3,(H,23,24,25,26)
InChIKeyIRIADFOGGAQYQN-UHFFFAOYSA-N
XLogP3.60
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.60
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-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345854
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345087
3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345538
ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate
CID 169343309
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346886
3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345702
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344471) is 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc(-c2nc3cc(NC=C(C#N)c4nn[nH]n4)cc(C)c3o2)cc1.
What is the InChIKey of 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is IRIADFOGGAQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O/c1-11-3-5-13(6-4-11)19-22-16-8-15(7-12(2)17(16)27-19)21-10-14(9-20)18-23-25-26-24-18/h3-8,10,21H,1-2H3,(H,23,24,25,26).
What are the key properties of 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 357.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).