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

C14H14FN5O2S — CID 16620169

IUPACN-carbamoyl-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(N)=O
InChIInChI=1S/C14H14FN5O2S/c1-8(12(21)18-13(16)22)23-14-17-11(19-20-14)7-4-9-2-5-10(15)6-3-9/h2-8H,1H3,(H,17,19,20)(H3,16,18,21,22)/b7-4+
InChIKeyCUXAZJMPLVRWBE-QPJJXVBHSA-N
MW335.36 g/mol
LogP1.79
Rot. Bonds5

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

N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16620169) has the molecular formula C14H14FN5O2S and a molecular weight of 335.36 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16620169
Molecular FormulaC14H14FN5O2S
Molecular Weight335.36 g/mol
Exact Mass335.09
IUPAC NameN-carbamoyl-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(N)=O
InChIInChI=1S/C14H14FN5O2S/c1-8(12(21)18-13(16)22)23-14-17-11(19-20-14)7-4-9-2-5-10(15)6-3-9/h2-8H,1H3,(H,17,19,20)(H3,16,18,21,22)/b7-4+
InChIKeyCUXAZJMPLVRWBE-QPJJXVBHSA-N
XLogP1.79
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16620169) is N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-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(N)=O.
What is the InChIKey of N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CUXAZJMPLVRWBE-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14FN5O2S/c1-8(12(21)18-13(16)22)23-14-17-11(19-20-14)7-4-9-2-5-10(15)6-3-9/h2-8H,1H3,(H,17,19,20)(H3,16,18,21,22)/b7-4+.
What are the key properties of N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 335.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16620169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).