5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine

C9H10FN5 — CID 64546495

IUPAC5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine
SMILESNc1cc(F)cc(NCc2ncn[nH]2)c1
InChIInChI=1S/C9H10FN5/c10-6-1-7(11)3-8(2-6)12-4-9-13-5-14-15-9/h1-3,5,12H,4,11H2,(H,13,14,15)
InChIKeyRNBIAXQFPGZNOC-UHFFFAOYSA-N
MW207.21 g/mol
LogP1.14
Rot. Bonds3

About 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine

5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine (PubChem CID 64546495) has the molecular formula C9H10FN5 and a molecular weight of 207.21 g/mol. Its IUPAC name is 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine
PubChem CID64546495
Molecular FormulaC9H10FN5
Molecular Weight207.21 g/mol
Exact Mass207.09
IUPAC Name5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine
SMILESNc1cc(F)cc(NCc2ncn[nH]2)c1
InChIInChI=1S/C9H10FN5/c10-6-1-7(11)3-8(2-6)12-4-9-13-5-14-15-9/h1-3,5,12H,4,11H2,(H,13,14,15)
InChIKeyRNBIAXQFPGZNOC-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-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 61285074
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
2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546890
2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
CID 64546285
3,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine
CID 112675660
3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512148
4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 61360412
2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546108
4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 54884844
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-3-amine
CID 106193127
N-(1H-1,2,4-triazol-5-ylmethyl)naphthalen-2-amine
CID 62022406

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine (CID 64546495) is 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine is Nc1cc(F)cc(NCc2ncn[nH]2)c1.
What is the InChIKey of 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine?
The InChIKey is RNBIAXQFPGZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5/c10-6-1-7(11)3-8(2-6)12-4-9-13-5-14-15-9/h1-3,5,12H,4,11H2,(H,13,14,15).
What are the key properties of 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine?
5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-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 5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 64546495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).