1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one

C12H9BrClN5O2S — CID 140723892

IUPAC1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(Br)c2COc2ncc(Cl)s2)c1=O
InChIInChI=1S/C12H9BrClN5O2S/c1-18-12(20)19(17-16-18)9-4-2-3-8(13)7(9)6-21-11-15-5-10(14)22-11/h2-5H,6H2,1H3
InChIKeyZFIBQCSDTCRXLO-UHFFFAOYSA-N
MW402.66 g/mol
LogP2.42
Rot. Bonds4

About 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140723892) has the molecular formula C12H9BrClN5O2S and a molecular weight of 402.66 g/mol. Its IUPAC name is 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140723892
Molecular FormulaC12H9BrClN5O2S
Molecular Weight402.66 g/mol
Exact Mass400.93
IUPAC Name1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(Br)c2COc2ncc(Cl)s2)c1=O
InChIInChI=1S/C12H9BrClN5O2S/c1-18-12(20)19(17-16-18)9-4-2-3-8(13)7(9)6-21-11-15-5-10(14)22-11/h2-5H,6H2,1H3
InChIKeyZFIBQCSDTCRXLO-UHFFFAOYSA-N
XLogP2.42
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 140723892) is 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(Br)c2COc2ncc(Cl)s2)c1=O.
What is the InChIKey of 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is ZFIBQCSDTCRXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN5O2S/c1-18-12(20)19(17-16-18)9-4-2-3-8(13)7(9)6-21-11-15-5-10(14)22-11/h2-5H,6H2,1H3.
What are the key properties of 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 402.66 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140723892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).