trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide

C12H11F2N5O — CID 124882455

IUPACtrans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide
SMILESO=C(NNc1ncn[nH]1)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C12H11F2N5O/c13-8-2-1-3-9(14)10(8)6-4-7(6)11(20)17-19-12-15-5-16-18-12/h1-3,5-7H,4H2,(H,17,20)(H2,15,16,18,19)/t6-,7-/m0/s1
InChIKeyGNQJCNCEKOCRLY-BQBZGAKWSA-N
MW279.25 g/mol
LogP1.33
Rot. Bonds4

About trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide

trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide (PubChem CID 124882455) has the molecular formula C12H11F2N5O and a molecular weight of 279.25 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide
PubChem CID124882455
Molecular FormulaC12H11F2N5O
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide
SMILESO=C(NNc1ncn[nH]1)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C12H11F2N5O/c13-8-2-1-3-9(14)10(8)6-4-7(6)11(20)17-19-12-15-5-16-18-12/h1-3,5-7H,4H2,(H,17,20)(H2,15,16,18,19)/t6-,7-/m0/s1
InChIKeyGNQJCNCEKOCRLY-BQBZGAKWSA-N
XLogP1.33
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide?
The IUPAC name of trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide (CID 124882455) is trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide.
What is the SMILES notation for trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide?
The canonical SMILES for trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide is O=C(NNc1ncn[nH]1)[C@H]1C[C@@H]1c1c(F)cccc1F.
What is the InChIKey of trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide?
The InChIKey is GNQJCNCEKOCRLY-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H11F2N5O/c13-8-2-1-3-9(14)10(8)6-4-7(6)11(20)17-19-12-15-5-16-18-12/h1-3,5-7H,4H2,(H,17,20)(H2,15,16,18,19)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide?
trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide has a molecular weight of 279.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,6-difluorophenyl)-N'-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carbohydrazide is sourced from PubChem (CID 124882455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).