3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H16N6 — CID 169342138

IUPAC3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C14H16N6/c1-14(2,3)11-4-6-12(7-5-11)16-9-10(8-15)13-17-19-20-18-13/h4-7,9,16H,1-3H3,(H,17,18,19,20)
InChIKeyRWXJTXNAHMPYTH-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.47
Rot. Bonds3

About 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342138) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342138
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C14H16N6/c1-14(2,3)11-4-6-12(7-5-11)16-9-10(8-15)13-17-19-20-18-13/h4-7,9,16H,1-3H3,(H,17,18,19,20)
InChIKeyRWXJTXNAHMPYTH-UHFFFAOYSA-N
XLogP2.47
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylanilino)-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

Related Compounds

tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
3-[4-(3-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343911
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342138) is 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(C)(C)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RWXJTXNAHMPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-14(2,3)11-4-6-12(7-5-11)16-9-10(8-15)13-17-19-20-18-13/h4-7,9,16H,1-3H3,(H,17,18,19,20).
What are the key properties of 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 268.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).