3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H14N6 — CID 169346776

IUPAC3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H14N6/c1-9(2)10-4-3-5-12(6-10)15-8-11(7-14)13-16-18-19-17-13/h3-6,8-9,15H,1-2H3,(H,16,17,18,19)
InChIKeyPDMMDXNYEHAJBN-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.30
Rot. Bonds4

About 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346776) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346776
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H14N6/c1-9(2)10-4-3-5-12(6-10)15-8-11(7-14)13-16-18-19-17-13/h3-6,8-9,15H,1-2H3,(H,16,17,18,19)
InChIKeyPDMMDXNYEHAJBN-UHFFFAOYSA-N
XLogP2.30
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346840
3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345576
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345998
3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169344039

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346776) is 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(C)c1cccc(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is PDMMDXNYEHAJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-9(2)10-4-3-5-12(6-10)15-8-11(7-14)13-16-18-19-17-13/h3-6,8-9,15H,1-2H3,(H,16,17,18,19).
What are the key properties of 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 254.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).