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

C9H10FN5 — CID 64546694

IUPAC4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)ccc1NCc1ncn[nH]1
InChIInChI=1S/C9H10FN5/c10-6-1-2-8(7(11)3-6)12-4-9-13-5-14-15-9/h1-3,5,12H,4,11H2,(H,13,14,15)
InChIKeyYIAVNZAIGWEOJI-UHFFFAOYSA-N
MW207.21 g/mol
LogP1.14
Rot. Bonds3

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

4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine (PubChem CID 64546694) has the molecular formula C9H10FN5 and a molecular weight of 207.21 g/mol. Its IUPAC name is 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
PubChem CID64546694
Molecular FormulaC9H10FN5
Molecular Weight207.21 g/mol
Exact Mass207.09
IUPAC Name4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)ccc1NCc1ncn[nH]1
InChIInChI=1S/C9H10FN5/c10-6-1-2-8(7(11)3-6)12-4-9-13-5-14-15-9/h1-3,5,12H,4,11H2,(H,13,14,15)
InChIKeyYIAVNZAIGWEOJI-UHFFFAOYSA-N
XLogP1.14
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 51.14
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

5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63672576
2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546108
2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546890
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724
5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine
CID 64546495
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
4-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393220
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine (CID 64546694) is 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine is Nc1cc(F)ccc1NCc1ncn[nH]1.
What is the InChIKey of 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
The InChIKey is YIAVNZAIGWEOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5/c10-6-1-2-8(7(11)3-6)12-4-9-13-5-14-15-9/h1-3,5,12H,4,11H2,(H,13,14,15).
What are the key properties of 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine has a molecular weight of 207.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 64546694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).