N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C20H24ClN5OS — CID 29222530

IUPACN-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1Cl
InChIInChI=1S/C20H24ClN5OS/c1-2-12-27-19-10-9-16(14-18(19)21)15-22-11-6-13-28-20-23-24-25-26(20)17-7-4-3-5-8-17/h3-5,7-10,14,22H,2,6,11-13,15H2,1H3
InChIKeyOYKPVFFIZWHKRZ-UHFFFAOYSA-N
MW417.97 g/mol
LogP4.38
Rot. Bonds11

About N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 29222530) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID29222530
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC NameN-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1Cl
InChIInChI=1S/C20H24ClN5OS/c1-2-12-27-19-10-9-16(14-18(19)21)15-22-11-6-13-28-20-23-24-25-26(20)17-7-4-3-5-8-17/h3-5,7-10,14,22H,2,6,11-13,15H2,1H3
InChIKeyOYKPVFFIZWHKRZ-UHFFFAOYSA-N
XLogP4.38
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725055
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66532248
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724776
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530316
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333567

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 29222530) is N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is CCCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is OYKPVFFIZWHKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/c1-2-12-27-19-10-9-16(14-18(19)21)15-22-11-6-13-28-20-23-24-25-26(20)17-7-4-3-5-8-17/h3-5,7-10,14,22H,2,6,11-13,15H2,1H3.
What are the key properties of N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 417.97 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 29222530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).