5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole

C9H9ClN4S — CID 2141460

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN4S/c1-14-9(11-12-13-14)15-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyPTFHDARIIRTOTP-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.16
Rot. Bonds3

About 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole

5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 2141460) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID2141460
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN4S/c1-14-9(11-12-13-14)15-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyPTFHDARIIRTOTP-UHFFFAOYSA-N
XLogP2.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-fluorobenzyl)sulfanyl]-1-methyl-1H-tetrazole
CID 2266188
N-(4-chlorobenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2976228
Tetrazole, 5-(2,6-difluorobenzylthio)-1-methyl-
CID 581253
1-Methyl-5-(4-methyl-benzylsulfanyl)-1H-tetrazole
CID 647032
N-(4-chlorobenzyl)-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine
CID 6485929
5-(2-Fluoro-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 656320
3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 903937
3-(((4-chlorophenyl)methyl)sulfanyl)-4H-1,2,4-triazol-4-amine
CID 2364771
3-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 609257
5-(Diphenylmethylthio)-1-methyl-1,2,3,4-tetraazole
CID 673947
5-(benzylsulfanyl)-1-methyl-1H-tetrazole
CID 2141459
3-[(2,4-Dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 760884

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole (CID 2141460) is 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is PTFHDARIIRTOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c1-14-9(11-12-13-14)15-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole?
5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 240.72 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 2141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).