2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

C12H13F2N5O — CID 64518550

IUPAC2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESNc1cc(F)c(F)cc1C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H13F2N5O/c13-8-4-7(10(15)5-9(8)14)12(20)16-3-1-2-11-17-6-18-19-11/h4-6H,1-3,15H2,(H,16,20)(H,17,18,19)
InChIKeyJWGFAQMHNIGNCP-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.03
Rot. Bonds5

About 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (PubChem CID 64518550) has the molecular formula C12H13F2N5O and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
PubChem CID64518550
Molecular FormulaC12H13F2N5O
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESNc1cc(F)c(F)cc1C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H13F2N5O/c13-8-4-7(10(15)5-9(8)14)12(20)16-3-1-2-11-17-6-18-19-11/h4-6H,1-3,15H2,(H,16,20)(H,17,18,19)
InChIKeyJWGFAQMHNIGNCP-UHFFFAOYSA-N
XLogP1.03
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547700
2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64545931
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
3-amino-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518359
3-amino-2,5-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107121133
2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518360
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
4-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-5-carboxamide
CID 65360012
5-chloro-2-(ethylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64523585
5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 61117794
5,6-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64547910
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The IUPAC name of 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (CID 64518550) is 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.
What is the SMILES notation for 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The canonical SMILES for 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is Nc1cc(F)c(F)cc1C(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The InChIKey is JWGFAQMHNIGNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O/c13-8-4-7(10(15)5-9(8)14)12(20)16-3-1-2-11-17-6-18-19-11/h4-6H,1-3,15H2,(H,16,20)(H,17,18,19).
What are the key properties of 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide has a molecular weight of 281.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is sourced from PubChem (CID 64518550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).