2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine

C10H11F2N5 — CID 64546890

IUPAC2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2ncn[nH]2)c(C(F)F)c1
InChIInChI=1S/C10H11F2N5/c11-10(12)7-3-6(13)1-2-8(7)14-4-9-15-5-16-17-9/h1-3,5,10,14H,4,13H2,(H,15,16,17)
InChIKeySXCDVFNEZBAQSZ-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.94
Rot. Bonds4

About 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine

2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine (PubChem CID 64546890) has the molecular formula C10H11F2N5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
PubChem CID64546890
Molecular FormulaC10H11F2N5
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2ncn[nH]2)c(C(F)F)c1
InChIInChI=1S/C10H11F2N5/c11-10(12)7-3-6(13)1-2-8(7)14-4-9-15-5-16-17-9/h1-3,5,10,14H,4,13H2,(H,15,16,17)
InChIKeySXCDVFNEZBAQSZ-UHFFFAOYSA-N
XLogP1.94
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546108
4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64546694
2-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidine-2,5-diamine
CID 64546102
5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine
CID 64546495
2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 63734281
2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 63749720
2-(difluoromethyl)-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 55230611
2-(difluoromethyl)-1-N-octylbenzene-1,4-diamine
CID 115566133
1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
CID 63734257
2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 63983332
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65484002
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine (CID 64546890) is 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine is Nc1ccc(NCc2ncn[nH]2)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The InChIKey is SXCDVFNEZBAQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5/c11-10(12)7-3-6(13)1-2-8(7)14-4-9-15-5-16-17-9/h1-3,5,10,14H,4,13H2,(H,15,16,17).
What are the key properties of 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine has a molecular weight of 239.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 64546890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).