4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde

C12H12N4OS — CID 63803713

IUPAC4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C12H12N4OS/c1-8-6-9(7-17)2-5-11(8)18-12-13-14-15-16(12)10-3-4-10/h2,5-7,10H,3-4H2,1H3
InChIKeyFZBDZCPSXIDXTM-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.28
Rot. Bonds4

About 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde (PubChem CID 63803713) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
PubChem CID63803713
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C12H12N4OS/c1-8-6-9(7-17)2-5-11(8)18-12-13-14-15-16(12)10-3-4-10/h2,5-7,10H,3-4H2,1H3
InChIKeyFZBDZCPSXIDXTM-UHFFFAOYSA-N
XLogP2.28
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.28
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

3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde
CID 81160572
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-methylpyridine-3-carbaldehyde
CID 80639438
4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
CID 55240671
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
CID 114863619
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid
CID 55105953
1-[3-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 55131693
(1R)-1-[3-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 78938534
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]ethanamine
CID 114864111
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82972461
1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole
CID 122143772
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluorobenzenecarboximidamide
CID 63668339

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde?
The IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde (CID 63803713) is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde.
What is the SMILES notation for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde?
The canonical SMILES for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde is Cc1cc(C=O)ccc1Sc1nnnn1C1CC1.
What is the InChIKey of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde?
The InChIKey is FZBDZCPSXIDXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-8-6-9(7-17)2-5-11(8)18-12-13-14-15-16(12)10-3-4-10/h2,5-7,10H,3-4H2,1H3.
What are the key properties of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde?
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde has a molecular weight of 260.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde is sourced from PubChem (CID 63803713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).