N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide

C16H14F3N5O2S2 — CID 24500548

IUPACN-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C16H14F3N5O2S2/c1-10(14(25)20-9-13-3-2-8-27-13)28-15-21-22-23-24(15)11-4-6-12(7-5-11)26-16(17,18)19/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyXYJZBKDIMQKMAN-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.42
Rot. Bonds7

About N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide

N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 24500548) has the molecular formula C16H14F3N5O2S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID24500548
Molecular FormulaC16H14F3N5O2S2
Molecular Weight429.45 g/mol
Exact Mass429.05
IUPAC NameN-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C16H14F3N5O2S2/c1-10(14(25)20-9-13-3-2-8-27-13)28-15-21-22-23-24(15)11-4-6-12(7-5-11)26-16(17,18)19/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyXYJZBKDIMQKMAN-UHFFFAOYSA-N
XLogP3.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-({1-[4-(trifluoromethoxy)phenyl]-1H-tetrazol-5-yl}thio)acetamide
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2-((1-(2-fluorophenyl)-1H-tetrazol-5-yl)thio)-N-(4-methoxyphenyl)acetamide
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N-cyclopropyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596136
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
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ST027355
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N-Cyclopentyl-2-[1-(4-ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 859695
N-(4-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 667193
2-[1-(4-Fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4-methoxy-phenyl)-acetamide
CID 1075030
2-{[1-(4-Methoxyphenyl)-1,2,3,4-tetrazol-5-YL]sulfanyl}-N-(thiophen-2-ylmethyl)acetamide
CID 1172305
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 12006237
N-(3,4-difluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1018265
N-cyclopentyl-2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (CID 24500548) is N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is CC(Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)NCc1cccs1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is XYJZBKDIMQKMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S2/c1-10(14(25)20-9-13-3-2-8-27-13)28-15-21-22-23-24(15)11-4-6-12(7-5-11)26-16(17,18)19/h2-8,10H,9H2,1H3,(H,20,25).
What are the key properties of N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 429.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 24500548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).