3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H8N8 — CID 169347034

IUPAC3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2cn[nH]c12)c1nn[nH]n1
InChIInChI=1S/C11H8N8/c12-4-8(11-16-18-19-17-11)5-13-9-3-1-2-7-6-14-15-10(7)9/h1-3,5-6,13H,(H,14,15)(H,16,17,18,19)
InChIKeyKHCGLLGLHXRAKQ-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.05
Rot. Bonds3

About 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169347034) has the molecular formula C11H8N8 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169347034
Molecular FormulaC11H8N8
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2cn[nH]c12)c1nn[nH]n1
InChIInChI=1S/C11H8N8/c12-4-8(11-16-18-19-17-11)5-13-9-3-1-2-7-6-14-15-10(7)9/h1-3,5-6,13H,(H,14,15)(H,16,17,18,19)
InChIKeyKHCGLLGLHXRAKQ-UHFFFAOYSA-N
XLogP1.05
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.05
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-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342279
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344261
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169347034) is 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc2cn[nH]c12)c1nn[nH]n1.
What is the InChIKey of 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is KHCGLLGLHXRAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N8/c12-4-8(11-16-18-19-17-11)5-13-9-3-1-2-7-6-14-15-10(7)9/h1-3,5-6,13H,(H,14,15)(H,16,17,18,19).
What are the key properties of 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 252.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169347034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).