2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial

C21H21N7S — CID 19903802

IUPAC2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
SMILESCCCc1nc(CC=S)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H21N7S/c1-2-5-20-22-19(12-13-29)25-28(20)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)21-23-26-27-24-21/h3-4,6-11,13H,2,5,12,14H2,1H3,(H,23,24,26,27)
InChIKeySEVWYUMYZUMYLA-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.67
Rot. Bonds8

About 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial

2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial (PubChem CID 19903802) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial.

Molecular Properties

Compound Name2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
PubChem CID19903802
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
SMILESCCCc1nc(CC=S)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H21N7S/c1-2-5-20-22-19(12-13-29)25-28(20)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)21-23-26-27-24-21/h3-4,6-11,13H,2,5,12,14H2,1H3,(H,23,24,26,27)
InChIKeySEVWYUMYZUMYLA-UHFFFAOYSA-N
XLogP3.67
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 10455383
5-[2-[4-[(5-propyl-3-thiophen-3-yl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 70277538
5-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976574
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976511
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903472

Frequently Asked Questions

What is the IUPAC name of 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
The IUPAC name of 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial (CID 19903802) is 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial.
What is the SMILES notation for 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
The canonical SMILES for 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial is CCCc1nc(CC=S)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
The InChIKey is SEVWYUMYZUMYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c1-2-5-20-22-19(12-13-29)25-28(20)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)21-23-26-27-24-21/h3-4,6-11,13H,2,5,12,14H2,1H3,(H,23,24,26,27).
What are the key properties of 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial has a molecular weight of 403.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial is sourced from PubChem (CID 19903802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).