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

C16H11N9O — CID 169346021

IUPAC3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-c2n[nH]c(-c3ccco3)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C16H11N9O/c17-8-11(15-22-24-25-23-15)9-18-12-5-3-10(4-6-12)14-19-16(21-20-14)13-2-1-7-26-13/h1-7,9,18H,(H,19,20,21)(H,22,23,24,25)
InChIKeySBRWWCZQVFIQQV-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.22
Rot. Bonds5

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

3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346021) has the molecular formula C16H11N9O and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346021
Molecular FormulaC16H11N9O
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-c2n[nH]c(-c3ccco3)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C16H11N9O/c17-8-11(15-22-24-25-23-15)9-18-12-5-3-10(4-6-12)14-19-16(21-20-14)13-2-1-7-26-13/h1-7,9,18H,(H,19,20,21)(H,22,23,24,25)
InChIKeySBRWWCZQVFIQQV-UHFFFAOYSA-N
XLogP2.22
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346021) is 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(-c2n[nH]c(-c3ccco3)n2)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is SBRWWCZQVFIQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N9O/c17-8-11(15-22-24-25-23-15)9-18-12-5-3-10(4-6-12)14-19-16(21-20-14)13-2-1-7-26-13/h1-7,9,18H,(H,19,20,21)(H,22,23,24,25).
What are the key properties of 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 345.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).