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

C12H16FN5O — CID 64545724

IUPAC4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
SMILESCC(C)Oc1cc(NCc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C12H16FN5O/c1-7(2)19-11-4-10(9(14)3-8(11)13)15-5-12-16-6-17-18-12/h3-4,6-7,15H,5,14H2,1-2H3,(H,16,17,18)
InChIKeyLBTOVGFGRXJGHK-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.93
Rot. Bonds5

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

4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine (PubChem CID 64545724) has the molecular formula C12H16FN5O and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
PubChem CID64545724
Molecular FormulaC12H16FN5O
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
SMILESCC(C)Oc1cc(NCc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C12H16FN5O/c1-7(2)19-11-4-10(9(14)3-8(11)13)15-5-12-16-6-17-18-12/h3-4,6-7,15H,5,14H2,1-2H3,(H,16,17,18)
InChIKeyLBTOVGFGRXJGHK-UHFFFAOYSA-N
XLogP1.93
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 83001895
4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592246
4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 113465312
4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64546694
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 79230520
4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592421
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)ethylurea
CID 83116533

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine (CID 64545724) is 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine is CC(C)Oc1cc(NCc2ncn[nH]2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
The InChIKey is LBTOVGFGRXJGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O/c1-7(2)19-11-4-10(9(14)3-8(11)13)15-5-12-16-6-17-18-12/h3-4,6-7,15H,5,14H2,1-2H3,(H,16,17,18).
What are the key properties of 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine?
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine has a molecular weight of 265.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 64545724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).