(1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate

C14H17BrN4O2S — CID 55398906

IUPAC(1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCCCn1nnnc1COC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C14H17BrN4O2S/c1-3-6-19-13(16-17-18-19)8-21-14(20)9-22-12-5-4-11(15)7-10(12)2/h4-5,7H,3,6,8-9H2,1-2H3
InChIKeyRBIKUWVKMRAZGJ-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.99
Rot. Bonds7

About (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate

(1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 55398906) has the molecular formula C14H17BrN4O2S and a molecular weight of 385.29 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID55398906
Molecular FormulaC14H17BrN4O2S
Molecular Weight385.29 g/mol
Exact Mass384.03
IUPAC Name(1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCCCn1nnnc1COC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C14H17BrN4O2S/c1-3-6-19-13(16-17-18-19)8-21-14(20)9-22-12-5-4-11(15)7-10(12)2/h4-5,7H,3,6,8-9H2,1-2H3
InChIKeyRBIKUWVKMRAZGJ-UHFFFAOYSA-N
XLogP2.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 55398906) is (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate is CCCn1nnnc1COC(=O)CSc1ccc(Br)cc1C.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is RBIKUWVKMRAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S/c1-3-6-19-13(16-17-18-19)8-21-14(20)9-22-12-5-4-11(15)7-10(12)2/h4-5,7H,3,6,8-9H2,1-2H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
(1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 385.29 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 55398906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).