3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H10N10 — CID 169343159

IUPAC3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCn1nnc(-c2cccc(NC=C(C#N)c3nn[nH]n3)c2)n1
InChIInChI=1S/C12H10N10/c1-22-18-12(17-21-22)8-3-2-4-10(5-8)14-7-9(6-13)11-15-19-20-16-11/h2-5,7,14H,1H3,(H,15,16,19,20)
InChIKeyYNTAQUWBKFQLSP-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.37
Rot. Bonds4

About 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343159) has the molecular formula C12H10N10 and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343159
Molecular FormulaC12H10N10
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCn1nnc(-c2cccc(NC=C(C#N)c3nn[nH]n3)c2)n1
InChIInChI=1S/C12H10N10/c1-22-18-12(17-21-22)8-3-2-4-10(5-8)14-7-9(6-13)11-15-19-20-16-11/h2-5,7,14H,1H3,(H,15,16,19,20)
InChIKeyYNTAQUWBKFQLSP-UHFFFAOYSA-N
XLogP0.37
TPSA133.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343159) is 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cn1nnc(-c2cccc(NC=C(C#N)c3nn[nH]n3)c2)n1.
What is the InChIKey of 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is YNTAQUWBKFQLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N10/c1-22-18-12(17-21-22)8-3-2-4-10(5-8)14-7-9(6-13)11-15-19-20-16-11/h2-5,7,14H,1H3,(H,15,16,19,20).
What are the key properties of 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 294.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).