N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C13H17N5O2S — CID 3494356

IUPACN-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnnn2C)cc1
InChIInChI=1S/C13H17N5O2S/c1-9(21-13-15-16-17-18(13)2)12(19)14-8-10-4-6-11(20-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,19)
InChIKeyOUZQNJSBRHVEDS-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.02
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 3494356) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID3494356
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnnn2C)cc1
InChIInChI=1S/C13H17N5O2S/c1-9(21-13-15-16-17-18(13)2)12(19)14-8-10-4-6-11(20-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,19)
InChIKeyOUZQNJSBRHVEDS-UHFFFAOYSA-N
XLogP1.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 3494356) is N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is COc1ccc(CNC(=O)C(C)Sc2nnnn2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is OUZQNJSBRHVEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9(21-13-15-16-17-18(13)2)12(19)14-8-10-4-6-11(20-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,19).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 307.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 3494356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).