5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole

C11H13BrN4S — CID 52520760

IUPAC5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4S/c1-8(2)16-11(13-14-15-16)17-7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyIHZNDCVMHDXZRH-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.31
Rot. Bonds4

About 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole

5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole (PubChem CID 52520760) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole
PubChem CID52520760
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4S/c1-8(2)16-11(13-14-15-16)17-7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyIHZNDCVMHDXZRH-UHFFFAOYSA-N
XLogP3.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580
1-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 11291381
5-[(4-bromophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615935
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
3-(4-ethylphenyl)-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24523209
(2R)-N-[(4-methylphenyl)methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 27139796
1-(2-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol
CID 110897656
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 24619016
5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole
CID 60603695
methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620958
5-chloro-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinoline
CID 38875747

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole (CID 52520760) is 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole.
What is the SMILES notation for 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The canonical SMILES for 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole is CC(C)n1nnnc1SCc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The InChIKey is IHZNDCVMHDXZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-8(2)16-11(13-14-15-16)17-7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole has a molecular weight of 313.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole is sourced from PubChem (CID 52520760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).