2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide

C14H17N5OS — CID 42892245

IUPAC2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)SCc1nnnn1-c1ccccc1
InChIInChI=1S/C14H17N5OS/c1-3-9-15-14(20)11(2)21-10-13-16-17-18-19(13)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,20)
InChIKeyDCPXZUHUIRICFG-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.59
Rot. Bonds7

About 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide

2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide (PubChem CID 42892245) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide
PubChem CID42892245
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)SCc1nnnn1-c1ccccc1
InChIInChI=1S/C14H17N5OS/c1-3-9-15-14(20)11(2)21-10-13-16-17-18-19(13)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,20)
InChIKeyDCPXZUHUIRICFG-UHFFFAOYSA-N
XLogP1.59
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide
CID 42885871
(2R)-2-(naphthalen-1-ylmethylsulfanyl)-N-prop-2-enylpropanamide
CID 95341983
N-(3-methylbutan-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 43049377
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46642387
2-amino-3-(1-phenyltetrazol-5-yl)propanoic acid
CID 75365740
(2R)-2-(1-phenylimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 33235361
N-(2-methoxyethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 51217100
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064
4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
CID 79417789
N-[(2R)-2-(ethylamino)propyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 120654010
N-(2-phenylethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55406223
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide (CID 42892245) is 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)SCc1nnnn1-c1ccccc1.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is DCPXZUHUIRICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-3-9-15-14(20)11(2)21-10-13-16-17-18-19(13)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,20).
What are the key properties of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide?
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 303.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 42892245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).