3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride

C21H22ClN7OS — CID 17213637

IUPAC3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCl.c1ccc(-n2nnnc2SCCCNCc2cccc(Oc3ncccn3)c2)cc1
InChIInChI=1S/C21H21N7OS.ClH/c1-2-8-18(9-3-1)28-21(25-26-27-28)30-14-6-11-22-16-17-7-4-10-19(15-17)29-20-23-12-5-13-24-20;/h1-5,7-10,12-13,15,22H,6,11,14,16H2;1H
InChIKeyBGVKLHBNTWCXBO-UHFFFAOYSA-N
MW455.98 g/mol
LogP3.94
Rot. Bonds10

About 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride

3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17213637) has the molecular formula C21H22ClN7OS and a molecular weight of 455.98 g/mol. Its IUPAC name is 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17213637
Molecular FormulaC21H22ClN7OS
Molecular Weight455.98 g/mol
Exact Mass455.13
IUPAC Name3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCl.c1ccc(-n2nnnc2SCCCNCc2cccc(Oc3ncccn3)c2)cc1
InChIInChI=1S/C21H21N7OS.ClH/c1-2-8-18(9-3-1)28-21(25-26-27-28)30-14-6-11-22-16-17-7-4-10-19(15-17)29-20-23-12-5-13-24-20;/h1-5,7-10,12-13,15,22H,6,11,14,16H2;1H
InChIKeyBGVKLHBNTWCXBO-UHFFFAOYSA-N
XLogP3.94
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206272
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17123303
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333567
N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 29222530
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
5-[(3-phenoxyphenyl)methylsulfanyl]-1-phenyltetrazole
CID 2231014
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17213637) is 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride is Cl.c1ccc(-n2nnnc2SCCCNCc2cccc(Oc3ncccn3)c2)cc1.
What is the InChIKey of 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is BGVKLHBNTWCXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS.ClH/c1-2-8-18(9-3-1)28-21(25-26-27-28)30-14-6-11-22-16-17-7-4-10-19(15-17)29-20-23-12-5-13-24-20;/h1-5,7-10,12-13,15,22H,6,11,14,16H2;1H.
What are the key properties of 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride?
3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 455.98 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17213637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).