N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C14H20ClN5OS — CID 6485945

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1ccc(Cl)cc1CNCCCSc1nnnn1C
InChIInChI=1S/C14H20ClN5OS/c1-3-21-13-6-5-12(15)9-11(13)10-16-7-4-8-22-14-17-18-19-20(14)2/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyIZCGBSBXQKUTDY-UHFFFAOYSA-N
MW341.87 g/mol
LogP2.53
Rot. Bonds9

About N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485945) has the molecular formula C14H20ClN5OS and a molecular weight of 341.87 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485945
Molecular FormulaC14H20ClN5OS
Molecular Weight341.87 g/mol
Exact Mass341.11
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1ccc(Cl)cc1CNCCCSc1nnnn1C
InChIInChI=1S/C14H20ClN5OS/c1-3-21-13-6-5-12(15)9-11(13)10-16-7-4-8-22-14-17-18-19-20(14)2/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyIZCGBSBXQKUTDY-UHFFFAOYSA-N
XLogP2.53
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.87
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485945) is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is CCOc1ccc(Cl)cc1CNCCCSc1nnnn1C.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is IZCGBSBXQKUTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5OS/c1-3-21-13-6-5-12(15)9-11(13)10-16-7-4-8-22-14-17-18-19-20(14)2/h5-6,9,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 341.87 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).