N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H22FN5O2S — CID 16620316

IUPACN-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H22FN5O2S/c1-11(15(25)21-16(26)22-18(2,3)4)27-17-20-14(23-24-17)10-7-12-5-8-13(19)9-6-12/h5-11H,1-4H3,(H,20,23,24)(H2,21,22,25,26)/b10-7+
InChIKeyPAILWHWXDIPTQM-JXMROGBWSA-N
MW391.47 g/mol
LogP3.22
Rot. Bonds5

About N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16620316) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16620316
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC NameN-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H22FN5O2S/c1-11(15(25)21-16(26)22-18(2,3)4)27-17-20-14(23-24-17)10-7-12-5-8-13(19)9-6-12/h5-11H,1-4H3,(H,20,23,24)(H2,21,22,25,26)/b10-7+
InChIKeyPAILWHWXDIPTQM-JXMROGBWSA-N
XLogP3.22
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16620316) is N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PAILWHWXDIPTQM-JXMROGBWSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-11(15(25)21-16(26)22-18(2,3)4)27-17-20-14(23-24-17)10-7-12-5-8-13(19)9-6-12/h5-11H,1-4H3,(H,20,23,24)(H2,21,22,25,26)/b10-7+.
What are the key properties of N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 391.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16620316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).