N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

C19H21Cl2N5S — CID 17333681

IUPACN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccc(/C=C/CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C19H20ClN5S.ClH/c20-17-11-9-16(10-12-17)6-4-13-21-14-5-15-26-19-22-23-24-25(19)18-7-2-1-3-8-18;/h1-4,6-12,21H,5,13-15H2;1H/b6-4+;
InChIKeyNHRDHPLGEOOHGV-CVDVRWGVSA-N
MW422.39 g/mol
LogP4.52
Rot. Bonds9

About N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17333681) has the molecular formula C19H21Cl2N5S and a molecular weight of 422.39 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17333681
Molecular FormulaC19H21Cl2N5S
Molecular Weight422.39 g/mol
Exact Mass421.09
IUPAC NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccc(/C=C/CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C19H20ClN5S.ClH/c20-17-11-9-16(10-12-17)6-4-13-21-14-5-15-26-19-22-23-24-25(19)18-7-2-1-3-8-18;/h1-4,6-12,21H,5,13-15H2;1H/b6-4+;
InChIKeyNHRDHPLGEOOHGV-CVDVRWGVSA-N
XLogP4.52
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.52
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-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 93073160
(Z)-3-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]prop-2-en-1-amine
CID 98438129
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725023
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 2978872
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17158692
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725364
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333639

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17333681) is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is Cl.Clc1ccc(/C=C/CNCCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is NHRDHPLGEOOHGV-CVDVRWGVSA-N. The full InChI is InChI=1S/C19H20ClN5S.ClH/c20-17-11-9-16(10-12-17)6-4-13-21-14-5-15-26-19-22-23-24-25(19)18-7-2-1-3-8-18;/h1-4,6-12,21H,5,13-15H2;1H/b6-4+;.
What are the key properties of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 422.39 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17333681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).