(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride

C12H17BrClN5OS — CID 44664242

IUPAC(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
SMILESCOc1ccc(Br)cc1C[NH2+]CCSc1nnnn1C.[Cl-]
InChIInChI=1S/C12H16BrN5OS.ClH/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2;/h3-4,7,14H,5-6,8H2,1-2H3;1H
InChIKeyNRBQHHKWZQNYEH-UHFFFAOYSA-N
MW394.73 g/mol
LogP-2.16
Rot. Bonds7

About (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride

(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride (PubChem CID 44664242) has the molecular formula C12H17BrClN5OS and a molecular weight of 394.73 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
PubChem CID44664242
Molecular FormulaC12H17BrClN5OS
Molecular Weight394.73 g/mol
Exact Mass393.00
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
SMILESCOc1ccc(Br)cc1C[NH2+]CCSc1nnnn1C.[Cl-]
InChIInChI=1S/C12H16BrN5OS.ClH/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2;/h3-4,7,14H,5-6,8H2,1-2H3;1H
InChIKeyNRBQHHKWZQNYEH-UHFFFAOYSA-N
XLogP-2.16
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.73
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447659
2-(1-methyltetrazol-5-yl)sulfanylethyl-(pyridin-4-ylmethyl)azanium
CID 7005222
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7449437
(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7450464
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639858
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7248407
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17055284
3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908859

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride (CID 44664242) is (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride is COc1ccc(Br)cc1C[NH2+]CCSc1nnnn1C.[Cl-].
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride?
The InChIKey is NRBQHHKWZQNYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5OS.ClH/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2;/h3-4,7,14H,5-6,8H2,1-2H3;1H.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride?
(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride has a molecular weight of 394.73 g/mol, XLogP of -2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride is sourced from PubChem (CID 44664242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).