N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide

C14H13F3N6O2 — CID 135603410

IUPACN-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide
SMILESCC(=O)NC(=Nc1nc(C(F)(F)F)nn1-c1ccccc1)NC(C)=O
InChIInChI=1S/C14H13F3N6O2/c1-8(24)18-12(19-9(2)25)21-13-20-11(14(15,16)17)22-23(13)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,18,19,20,21,22,24,25)
InChIKeyMFNDEIGYRSUBRO-UHFFFAOYSA-N
MW354.29 g/mol
LogP1.55
Rot. Bonds2

About N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide

N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide (PubChem CID 135603410) has the molecular formula C14H13F3N6O2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide
PubChem CID135603410
Molecular FormulaC14H13F3N6O2
Molecular Weight354.29 g/mol
Exact Mass354.11
IUPAC NameN-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide
SMILESCC(=O)NC(=Nc1nc(C(F)(F)F)nn1-c1ccccc1)NC(C)=O
InChIInChI=1S/C14H13F3N6O2/c1-8(24)18-12(19-9(2)25)21-13-20-11(14(15,16)17)22-23(13)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,18,19,20,21,22,24,25)
InChIKeyMFNDEIGYRSUBRO-UHFFFAOYSA-N
XLogP1.55
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide?
The IUPAC name of N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide (CID 135603410) is N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide.
What is the SMILES notation for N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide?
The canonical SMILES for N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide is CC(=O)NC(=Nc1nc(C(F)(F)F)nn1-c1ccccc1)NC(C)=O.
What is the InChIKey of N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide?
The InChIKey is MFNDEIGYRSUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O2/c1-8(24)18-12(19-9(2)25)21-13-20-11(14(15,16)17)22-23(13)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,18,19,20,21,22,24,25).
What are the key properties of N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide?
N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide has a molecular weight of 354.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide is sourced from PubChem (CID 135603410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).