2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

C16H18F3N5O2S — CID 55974029

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)N(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O2S/c1-10(27-15-20-21-22-24(15)12-5-6-12)14(25)23(2)9-11-3-7-13(8-4-11)26-16(17,18)19/h3-4,7-8,10,12H,5-6,9H2,1-2H3
InChIKeyTXDPRPUOHMGOMM-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.05
Rot. Bonds7

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 55974029) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID55974029
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)N(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O2S/c1-10(27-15-20-21-22-24(15)12-5-6-12)14(25)23(2)9-11-3-7-13(8-4-11)26-16(17,18)19/h3-4,7-8,10,12H,5-6,9H2,1-2H3
InChIKeyTXDPRPUOHMGOMM-UHFFFAOYSA-N
XLogP3.05
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (CID 55974029) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is CC(Sc1nnnn1C1CC1)C(=O)N(C)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is TXDPRPUOHMGOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-10(27-15-20-21-22-24(15)12-5-6-12)14(25)23(2)9-11-3-7-13(8-4-11)26-16(17,18)19/h3-4,7-8,10,12H,5-6,9H2,1-2H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 401.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 55974029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).