5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde

C21H19N7S — CID 54181667

IUPAC5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
SMILESCC=CCc1nc(C=S)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H19N7S/c1-2-3-8-20-22-19(14-29)25-28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h2-7,9-12,14H,8,13H2,1H3,(H,23,24,26,27)
InChIKeyPCFVNWNOJIXDGP-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.64
Rot. Bonds7

About 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde

5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde (PubChem CID 54181667) has the molecular formula C21H19N7S and a molecular weight of 401.50 g/mol. Its IUPAC name is 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde.

Molecular Properties

Compound Name5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
PubChem CID54181667
Molecular FormulaC21H19N7S
Molecular Weight401.50 g/mol
Exact Mass401.14
IUPAC Name5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
SMILESCC=CCc1nc(C=S)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H19N7S/c1-2-3-8-20-22-19(14-29)25-28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h2-7,9-12,14H,8,13H2,1H3,(H,23,24,26,27)
InChIKeyPCFVNWNOJIXDGP-UHFFFAOYSA-N
XLogP3.64
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 67869483
5-[2-[4-[[5-[(E)-but-2-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903639
1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 54405370
1-[5-[(E)-but-2-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 67869356
5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67869723
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802
5-[(E)-but-2-enyl]-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201073
5-[(E)-but-2-enyl]-2-but-2-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199724
5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903694
5-[2-[[4-[[5-but-2-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54296830
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde?
The IUPAC name of 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde (CID 54181667) is 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde.
What is the SMILES notation for 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde?
The canonical SMILES for 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde is CC=CCc1nc(C=S)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde?
The InChIKey is PCFVNWNOJIXDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7S/c1-2-3-8-20-22-19(14-29)25-28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h2-7,9-12,14H,8,13H2,1H3,(H,23,24,26,27).
What are the key properties of 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde?
5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde has a molecular weight of 401.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde is sourced from PubChem (CID 54181667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).