3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H13N7O — CID 169345854

IUPAC3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1nc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)oc1C
InChIInChI=1S/C15H13N7O/c1-9-10(2)23-15(18-9)11-3-5-13(6-4-11)17-8-12(7-16)14-19-21-22-20-14/h3-6,8,17H,1-2H3,(H,19,20,21,22)
InChIKeyACLCVVPUHNAWPR-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.45
Rot. Bonds4

About 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345854) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345854
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1nc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)oc1C
InChIInChI=1S/C15H13N7O/c1-9-10(2)23-15(18-9)11-3-5-13(6-4-11)17-8-12(7-16)14-19-21-22-20-14/h3-6,8,17H,1-2H3,(H,19,20,21,22)
InChIKeyACLCVVPUHNAWPR-UHFFFAOYSA-N
XLogP2.45
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.45
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
ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate
CID 169343309
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345087
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
3-[4-(3-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343911
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345854) is 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1nc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)oc1C.
What is the InChIKey of 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ACLCVVPUHNAWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c1-9-10(2)23-15(18-9)11-3-5-13(6-4-11)17-8-12(7-16)14-19-21-22-20-14/h3-6,8,17H,1-2H3,(H,19,20,21,22).
What are the key properties of 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 307.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).