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

C18H13F3N6O2S — CID 43029466

IUPACN-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H13F3N6O2S/c1-11(16(28)23-15-5-3-2-4-12(15)10-22)30-17-24-25-26-27(17)13-6-8-14(9-7-13)29-18(19,20)21/h2-9,11H,1H3,(H,23,28)
InChIKeyRUFKQDHEEQTLBS-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.55
Rot. Bonds6

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

N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 43029466) has the molecular formula C18H13F3N6O2S and a molecular weight of 434.40 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID43029466
Molecular FormulaC18H13F3N6O2S
Molecular Weight434.40 g/mol
Exact Mass434.08
IUPAC NameN-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H13F3N6O2S/c1-11(16(28)23-15-5-3-2-4-12(15)10-22)30-17-24-25-26-27(17)13-6-8-14(9-7-13)29-18(19,20)21/h2-9,11H,1H3,(H,23,28)
InChIKeyRUFKQDHEEQTLBS-UHFFFAOYSA-N
XLogP3.55
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618684
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 8859071
N-[4-(difluoromethoxy)phenyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 46815744
(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
N-(2-methylpropyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500527
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500535
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500542
(2S)-N-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464745

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (CID 43029466) is N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is CC(Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is RUFKQDHEEQTLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2S/c1-11(16(28)23-15-5-3-2-4-12(15)10-22)30-17-24-25-26-27(17)13-6-8-14(9-7-13)29-18(19,20)21/h2-9,11H,1H3,(H,23,28).
What are the key properties of N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 434.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 43029466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).