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

C18H12N8S — CID 169345812

IUPAC3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(-c2csc(-c3cccnc3)n2)c1)c1nn[nH]n1
InChIInChI=1S/C18H12N8S/c19-8-14(17-23-25-26-24-17)10-21-15-5-1-3-12(7-15)16-11-27-18(22-16)13-4-2-6-20-9-13/h1-7,9-11,21H,(H,23,24,25,26)
InChIKeyHBSFUKRWQQSDIL-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.36
Rot. Bonds5

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

3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345812) has the molecular formula C18H12N8S and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345812
Molecular FormulaC18H12N8S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(-c2csc(-c3cccnc3)n2)c1)c1nn[nH]n1
InChIInChI=1S/C18H12N8S/c19-8-14(17-23-25-26-24-17)10-21-15-5-1-3-12(7-15)16-11-27-18(22-16)13-4-2-6-20-9-13/h1-7,9-11,21H,(H,23,24,25,26)
InChIKeyHBSFUKRWQQSDIL-UHFFFAOYSA-N
XLogP3.36
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345538
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544214
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343507
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159
3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345417
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346840
3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344494
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345812) is 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc(-c2csc(-c3cccnc3)n2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is HBSFUKRWQQSDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N8S/c19-8-14(17-23-25-26-24-17)10-21-15-5-1-3-12(7-15)16-11-27-18(22-16)13-4-2-6-20-9-13/h1-7,9-11,21H,(H,23,24,25,26).
What are the key properties of 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 372.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).