2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline

C20H23FN6 — CID 142112733

IUPAC2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline
SMILES[H]/N=C(\c1ccc(F)cc1)c1cc(C2=NC(CN3CCCC3)NN2)ccc1N
InChIInChI=1S/C20H23FN6/c21-15-6-3-13(4-7-15)19(23)16-11-14(5-8-17(16)22)20-24-18(25-26-20)12-27-9-1-2-10-27/h3-8,11,18,23,25H,1-2,9-10,12,22H2,(H,24,26)/b23-19+
InChIKeyBJGTXPDZYLYYCA-FCDQGJHFSA-N
MW366.44 g/mol
LogP2.10
Rot. Bonds5

About 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline

2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 142112733) has the molecular formula C20H23FN6 and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline
PubChem CID142112733
Molecular FormulaC20H23FN6
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Name2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline
SMILES[H]/N=C(\c1ccc(F)cc1)c1cc(C2=NC(CN3CCCC3)NN2)ccc1N
InChIInChI=1S/C20H23FN6/c21-15-6-3-13(4-7-15)19(23)16-11-14(5-8-17(16)22)20-24-18(25-26-20)12-27-9-1-2-10-27/h3-8,11,18,23,25H,1-2,9-10,12,22H2,(H,24,26)/b23-19+
InChIKeyBJGTXPDZYLYYCA-FCDQGJHFSA-N
XLogP2.10
TPSA89.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorobenzenecarboximidoyl)aniline
CID 86616565
4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline
CID 164565657
4-bromo-2-(5-fluoropyridine-2-carboximidoyl)aniline
CID 143325557
2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline
CID 145248018
[4-amino-5-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]urea
CID 134388543
4-cyclopropyloxy-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 123493964
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1H-pyrazol-4-yl)aniline
CID 123496232
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1,3-oxazol-2-yl)aniline
CID 144697869
4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 153099789
3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen
CID 166137808
4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline
CID 156866779
3-(4-fluorobenzenecarboximidoyl)-6-methylpyridin-2-amine
CID 87797273

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline (CID 142112733) is 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline is [H]/N=C(\c1ccc(F)cc1)c1cc(C2=NC(CN3CCCC3)NN2)ccc1N.
What is the InChIKey of 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline?
The InChIKey is BJGTXPDZYLYYCA-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H23FN6/c21-15-6-3-13(4-7-15)19(23)16-11-14(5-8-17(16)22)20-24-18(25-26-20)12-27-9-1-2-10-27/h3-8,11,18,23,25H,1-2,9-10,12,22H2,(H,24,26)/b23-19+.
What are the key properties of 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline?
2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline has a molecular weight of 366.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 142112733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).