1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

C17H15FN6O — CID 99839776

IUPAC1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cccnc1-n1cncn1)N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN6O/c18-12-5-3-11(4-6-12)13-8-15(13)23-17(25)22-14-2-1-7-20-16(14)24-10-19-9-21-24/h1-7,9-10,13,15H,8H2,(H2,22,23,25)/t13-,15+/m0/s1
InChIKeyXQJGIBGNPMJCBH-DZGCQCFKSA-N
MW338.35 g/mol
LogP2.48
Rot. Bonds4

About 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (PubChem CID 99839776) has the molecular formula C17H15FN6O and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
PubChem CID99839776
Molecular FormulaC17H15FN6O
Molecular Weight338.35 g/mol
Exact Mass338.13
IUPAC Name1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cccnc1-n1cncn1)N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN6O/c18-12-5-3-11(4-6-12)13-8-15(13)23-17(25)22-14-2-1-7-20-16(14)24-10-19-9-21-24/h1-7,9-10,13,15H,8H2,(H2,22,23,25)/t13-,15+/m0/s1
InChIKeyXQJGIBGNPMJCBH-DZGCQCFKSA-N
XLogP2.48
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-3-(2-methoxy-3-pyridinyl)urea
CID 96999764
N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]adamantane-2-carboxamide
CID 167868250
1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-(2-methylsulfonylphenyl)urea
CID 154755092
(2S)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolidine-2-carboxamide
CID 61169536
(2S)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]piperidine-2-carboxamide
CID 104913644
(2R)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]piperidine-2-carboxamide
CID 104913643
2-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 79388465
4-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]piperidine-2-carboxamide
CID 114423652
4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
CID 61167729
2-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]cyclopentane-1-carboxamide
CID 64822462
2-methoxy-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 62046673
4-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 51983091

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (CID 99839776) is 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is O=C(Nc1cccnc1-n1cncn1)N[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The InChIKey is XQJGIBGNPMJCBH-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H15FN6O/c18-12-5-3-11(4-6-12)13-8-15(13)23-17(25)22-14-2-1-7-20-16(14)24-10-19-9-21-24/h1-7,9-10,13,15H,8H2,(H2,22,23,25)/t13-,15+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea has a molecular weight of 338.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 99839776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).