(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

C12H16Cl2N5S+ — CID 8639757

IUPAC(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCn1nnnc1SCCC[NH2+]Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2N5S/c1-19-12(16-17-18-19)20-7-3-6-15-8-9-10(13)4-2-5-11(9)14/h2,4-5,15H,3,6-8H2,1H3/p+1
InChIKeyWLWCXGFLWHJBJI-UHFFFAOYSA-O
MW333.27 g/mol
LogP1.76
Rot. Bonds7

About (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 8639757) has the molecular formula C12H16Cl2N5S+ and a molecular weight of 333.27 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID8639757
Molecular FormulaC12H16Cl2N5S+
Molecular Weight333.27 g/mol
Exact Mass332.05
IUPAC Name(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCn1nnnc1SCCC[NH2+]Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2N5S/c1-19-12(16-17-18-19)20-7-3-6-15-8-9-10(13)4-2-5-11(9)14/h2,4-5,15H,3,6-8H2,1H3/p+1
InChIKeyWLWCXGFLWHJBJI-UHFFFAOYSA-O
XLogP1.76
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
[5-(2-fluorophenyl)furan-2-yl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447687
2-(1-methyltetrazol-5-yl)sulfanylethyl-(pyridin-4-ylmethyl)azanium
CID 7005222
(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447659
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725205
[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 8622356
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639858
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447666
4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]pyridine
CID 3061975
(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7449437
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (CID 8639757) is (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is Cn1nnnc1SCCC[NH2+]Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is WLWCXGFLWHJBJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15Cl2N5S/c1-19-12(16-17-18-19)20-7-3-6-15-8-9-10(13)4-2-5-11(9)14/h2,4-5,15H,3,6-8H2,1H3/p+1.
What are the key properties of (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 333.27 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 8639757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).