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

C18H16F3N5O3S — CID 24500522

IUPACN-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N5O3S/c1-11(16(27)22-12-3-7-14(28-2)8-4-12)30-17-23-24-25-26(17)13-5-9-15(10-6-13)29-18(19,20)21/h3-11H,1-2H3,(H,22,27)
InChIKeySPBASQMHGHBEOM-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.69
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 24500522) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID24500522
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC NameN-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N5O3S/c1-11(16(27)22-12-3-7-14(28-2)8-4-12)30-17-23-24-25-26(17)13-5-9-15(10-6-13)29-18(19,20)21/h3-11H,1-2H3,(H,22,27)
InChIKeySPBASQMHGHBEOM-UHFFFAOYSA-N
XLogP3.69
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500535
N-[4-(difluoromethoxy)phenyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 46815744
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46572473
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
(2S)-N-propyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 9382473
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
N-(2-methylpropyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500527
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500542
N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 43029466

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (CID 24500522) is N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is COc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is SPBASQMHGHBEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-11(16(27)22-12-3-7-14(28-2)8-4-12)30-17-23-24-25-26(17)13-5-9-15(10-6-13)29-18(19,20)21/h3-11H,1-2H3,(H,22,27).
What are the key properties of N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 439.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 24500522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).