1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one

C14H17BrN4OS — CID 42889476

IUPAC1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(C)Cn1nnnc1SC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4OS/c1-9(2)8-19-14(16-17-18-19)21-10(3)13(20)11-4-6-12(15)7-5-11/h4-7,9-10H,8H2,1-3H3
InChIKeyRRWHXVRRTFNPHO-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.46
Rot. Bonds6

About 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one

1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 42889476) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID42889476
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC Name1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(C)Cn1nnnc1SC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4OS/c1-9(2)8-19-14(16-17-18-19)21-10(3)13(20)11-4-6-12(15)7-5-11/h4-7,9-10H,8H2,1-3H3
InChIKeyRRWHXVRRTFNPHO-UHFFFAOYSA-N
XLogP3.46
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 42889476) is 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one is CC(C)Cn1nnnc1SC(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is RRWHXVRRTFNPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c1-9(2)8-19-14(16-17-18-19)21-10(3)13(20)11-4-6-12(15)7-5-11/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one?
1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 369.29 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 42889476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).