4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde

C12H13N3OS — CID 55240679

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnc(C)n1C
InChIInChI=1S/C12H13N3OS/c1-8-6-10(7-16)4-5-11(8)17-12-14-13-9(2)15(12)3/h4-7H,1-3H3
InChIKeyPRTHHNKMYDJZAK-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.40
Rot. Bonds3

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde (PubChem CID 55240679) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde
PubChem CID55240679
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnc(C)n1C
InChIInChI=1S/C12H13N3OS/c1-8-6-10(7-16)4-5-11(8)17-12-14-13-9(2)15(12)3/h4-7H,1-3H3
InChIKeyPRTHHNKMYDJZAK-UHFFFAOYSA-N
XLogP2.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
CID 63803060
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
CID 63803713
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
3-methyl-4-(3-methylphenyl)sulfanylbenzaldehyde
CID 63803402
4-tert-butylsulfanyl-3-methylbenzaldehyde
CID 63804048
4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde
CID 55238761
4-(3,4-difluorophenyl)sulfanyl-3-methylbenzaldehyde
CID 63802374
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile
CID 63668040
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanol
CID 63835086
methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 55198840
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 63537455

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde (CID 55240679) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1Sc1nnc(C)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde?
The InChIKey is PRTHHNKMYDJZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-6-10(7-16)4-5-11(8)17-12-14-13-9(2)15(12)3/h4-7H,1-3H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde has a molecular weight of 247.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde is sourced from PubChem (CID 55240679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).