N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide

C12H12F3N5O — CID 120566433

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
SMILESNCc1nc(-c2ccc(NC(=O)CC(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)5-10(21)17-8-3-1-7(2-4-8)11-18-9(6-16)19-20-11/h1-4H,5-6,16H2,(H,17,21)(H,18,19,20)
InChIKeyWSNXOISRZWIALV-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.82
Rot. Bonds4

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide (PubChem CID 120566433) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
PubChem CID120566433
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
SMILESNCc1nc(-c2ccc(NC(=O)CC(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)5-10(21)17-8-3-1-7(2-4-8)11-18-9(6-16)19-20-11/h1-4H,5-6,16H2,(H,17,21)(H,18,19,20)
InChIKeyWSNXOISRZWIALV-UHFFFAOYSA-N
XLogP1.82
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide (CID 120566433) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide is NCc1nc(-c2ccc(NC(=O)CC(F)(F)F)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide?
The InChIKey is WSNXOISRZWIALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)5-10(21)17-8-3-1-7(2-4-8)11-18-9(6-16)19-20-11/h1-4H,5-6,16H2,(H,17,21)(H,18,19,20).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide has a molecular weight of 299.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 120566433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).