3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H13ClN6O2 — CID 169345191

IUPAC3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(Oc2ccc(NC=C(C#N)c3nn[nH]n3)cc2Cl)cc1
InChIInChI=1S/C17H13ClN6O2/c1-25-13-3-5-14(6-4-13)26-16-7-2-12(8-15(16)18)20-10-11(9-19)17-21-23-24-22-17/h2-8,10,20H,1H3,(H,21,22,23,24)
InChIKeyHWKAYABQKVURKC-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.63
Rot. Bonds6

About 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345191) has the molecular formula C17H13ClN6O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345191
Molecular FormulaC17H13ClN6O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(Oc2ccc(NC=C(C#N)c3nn[nH]n3)cc2Cl)cc1
InChIInChI=1S/C17H13ClN6O2/c1-25-13-3-5-14(6-4-13)26-16-7-2-12(8-15(16)18)20-10-11(9-19)17-21-23-24-22-17/h2-8,10,20H,1H3,(H,21,22,23,24)
InChIKeyHWKAYABQKVURKC-UHFFFAOYSA-N
XLogP3.63
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.63
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-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide
CID 169347008
4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 169346309
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346442
3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343165

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345191) is 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc(Oc2ccc(NC=C(C#N)c3nn[nH]n3)cc2Cl)cc1.
What is the InChIKey of 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is HWKAYABQKVURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2/c1-25-13-3-5-14(6-4-13)26-16-7-2-12(8-15(16)18)20-10-11(9-19)17-21-23-24-22-17/h2-8,10,20H,1H3,(H,21,22,23,24).
What are the key properties of 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 368.78 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).