N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride

C11H14Cl2N5S- — CID 53346680

IUPACN-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
SMILESCn1nnnc1SCCNCc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C11H14ClN5S.ClH/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9;/h2-5,13H,6-8H2,1H3;1H/p-1
InChIKeyUDGQCZSHSYCFID-UHFFFAOYSA-M
MW319.24 g/mol
LogP-1.25
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride

N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride (PubChem CID 53346680) has the molecular formula C11H14Cl2N5S- and a molecular weight of 319.24 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
PubChem CID53346680
Molecular FormulaC11H14Cl2N5S-
Molecular Weight319.24 g/mol
Exact Mass318.04
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
SMILESCn1nnnc1SCCNCc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C11H14ClN5S.ClH/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9;/h2-5,13H,6-8H2,1H3;1H/p-1
InChIKeyUDGQCZSHSYCFID-UHFFFAOYSA-M
XLogP-1.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 5-1.25
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

N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 2976228
N-[(4-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17291661
N-[(4-methylsulfanylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2996892
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292559
N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride
CID 6458712
N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060129
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
CID 17060165
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
CID 17158726
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17157921
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17331783
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2997126

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride (CID 53346680) is N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride is Cn1nnnc1SCCNCc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
The InChIKey is UDGQCZSHSYCFID-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14ClN5S.ClH/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9;/h2-5,13H,6-8H2,1H3;1H/p-1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride?
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride has a molecular weight of 319.24 g/mol, XLogP of -1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride is sourced from PubChem (CID 53346680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).