N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

C19H24ClN5O2S — CID 17123303

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C19H23N5O2S.ClH/c1-25-17-10-9-15(18(13-17)26-2)14-20-11-6-12-27-19-21-22-23-24(19)16-7-4-3-5-8-16;/h3-5,7-10,13,20H,6,11-12,14H2,1-2H3;1H
InChIKeyAZAAQRXBNWBWCY-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.37
Rot. Bonds10

About N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17123303) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17123303
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C19H23N5O2S.ClH/c1-25-17-10-9-15(18(13-17)26-2)14-20-11-6-12-27-19-21-22-23-24(19)16-7-4-3-5-8-16;/h3-5,7-10,13,20H,6,11-12,14H2,1-2H3;1H
InChIKeyAZAAQRXBNWBWCY-UHFFFAOYSA-N
XLogP3.37
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530316
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529636
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333591
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2296263
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530014
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17123303) is N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is COc1ccc(CNCCCSc2nnnn2-c2ccccc2)c(OC)c1.Cl.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is AZAAQRXBNWBWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S.ClH/c1-25-17-10-9-15(18(13-17)26-2)14-20-11-6-12-27-19-21-22-23-24(19)16-7-4-3-5-8-16;/h3-5,7-10,13,20H,6,11-12,14H2,1-2H3;1H.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17123303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).