2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride

C19H22ClN5OS — CID 17296091

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
SMILESC=CCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1.Cl
InChIInChI=1S/C19H21N5OS.ClH/c1-2-13-25-18-10-8-16(9-11-18)15-20-12-14-26-19-21-22-23-24(19)17-6-4-3-5-7-17;/h2-11,20H,1,12-15H2;1H
InChIKeyONQXZGZKBKWQCK-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.53
Rot. Bonds10

About 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride (PubChem CID 17296091) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
PubChem CID17296091
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
SMILESC=CCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1.Cl
InChIInChI=1S/C19H21N5OS.ClH/c1-2-13-25-18-10-8-16(9-11-18)15-20-12-14-26-19-21-22-23-24(19)17-6-4-3-5-7-17;/h2-11,20H,1,12-15H2;1H
InChIKeyONQXZGZKBKWQCK-UHFFFAOYSA-N
XLogP3.53
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333567
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333317
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea
CID 7573949
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
(Z)-3-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]prop-2-en-1-amine
CID 98438129

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride (CID 17296091) is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride is C=CCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1.Cl.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
The InChIKey is ONQXZGZKBKWQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.ClH/c1-2-13-25-18-10-8-16(9-11-18)15-20-12-14-26-19-21-22-23-24(19)17-6-4-3-5-7-17;/h2-11,20H,1,12-15H2;1H.
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride has a molecular weight of 403.94 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17296091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).