3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde

C15H12N4OS — CID 63801853

IUPAC3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C15H12N4OS/c1-11-9-12(10-20)7-8-14(11)21-15-16-17-18-19(15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyAEPIZYCSMPBAQX-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.93
Rot. Bonds4

About 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde

3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde (PubChem CID 63801853) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
PubChem CID63801853
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C15H12N4OS/c1-11-9-12(10-20)7-8-14(11)21-15-16-17-18-19(15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyAEPIZYCSMPBAQX-UHFFFAOYSA-N
XLogP2.93
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
CID 63803713
4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
CID 9338829
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 62301459
6-chloro-4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylquinoline
CID 1039190
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708988
1-(2-methylpropyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 17449592
4-chloro-2-phenyl-5-(1-phenyltetrazol-5-yl)sulfanylpyridazin-3-one
CID 9212270
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde?
The IUPAC name of 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde (CID 63801853) is 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde?
The canonical SMILES for 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde is Cc1cc(C=O)ccc1Sc1nnnn1-c1ccccc1.
What is the InChIKey of 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde?
The InChIKey is AEPIZYCSMPBAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-11-9-12(10-20)7-8-14(11)21-15-16-17-18-19(15)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde?
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde has a molecular weight of 296.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 63801853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).