3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H7BrN8 — CID 169344403

IUPAC3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2n[nH]c(Br)c2c1)c1nn[nH]n1
InChIInChI=1S/C11H7BrN8/c12-10-8-3-7(1-2-9(8)15-16-10)14-5-6(4-13)11-17-19-20-18-11/h1-3,5,14H,(H,15,16)(H,17,18,19,20)
InChIKeyWADIRGLBBUVPNS-UHFFFAOYSA-N
MW331.14 g/mol
LogP1.82
Rot. Bonds3

About 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344403) has the molecular formula C11H7BrN8 and a molecular weight of 331.14 g/mol. Its IUPAC name is 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344403
Molecular FormulaC11H7BrN8
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2n[nH]c(Br)c2c1)c1nn[nH]n1
InChIInChI=1S/C11H7BrN8/c12-10-8-3-7(1-2-9(8)15-16-10)14-5-6(4-13)11-17-19-20-18-11/h1-3,5,14H,(H,15,16)(H,17,18,19,20)
InChIKeyWADIRGLBBUVPNS-UHFFFAOYSA-N
XLogP1.82
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342804
3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345576
6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
CID 169343692
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346886
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344403) is 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc2n[nH]c(Br)c2c1)c1nn[nH]n1.
What is the InChIKey of 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is WADIRGLBBUVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN8/c12-10-8-3-7(1-2-9(8)15-16-10)14-5-6(4-13)11-17-19-20-18-11/h1-3,5,14H,(H,15,16)(H,17,18,19,20).
What are the key properties of 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 331.14 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).