4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one

C17H23ClF2N6O — CID 138484069

IUPAC4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCC3C(C2)NNN3Cc2ccccc2C(F)F)C1Cl
InChIInChI=1S/C17H23ClF2N6O/c18-15-14(7-21-23-17(15)27)25-6-5-13-12(9-25)22-24-26(13)8-10-3-1-2-4-11(10)16(19)20/h1-4,12-16,21-22,24H,5-9H2,(H,23,27)
InChIKeyWOYLEKNCVOVOBW-UHFFFAOYSA-N
MW400.86 g/mol
LogP0.50
Rot. Bonds4

About 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one

4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one (PubChem CID 138484069) has the molecular formula C17H23ClF2N6O and a molecular weight of 400.86 g/mol. Its IUPAC name is 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
PubChem CID138484069
Molecular FormulaC17H23ClF2N6O
Molecular Weight400.86 g/mol
Exact Mass400.16
IUPAC Name4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCC3C(C2)NNN3Cc2ccccc2C(F)F)C1Cl
InChIInChI=1S/C17H23ClF2N6O/c18-15-14(7-21-23-17(15)27)25-6-5-13-12(9-25)22-24-26(13)8-10-3-1-2-4-11(10)16(19)20/h1-4,12-16,21-22,24H,5-9H2,(H,23,27)
InChIKeyWOYLEKNCVOVOBW-UHFFFAOYSA-N
XLogP0.50
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one (CID 138484069) is 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one is O=C1NNCC(N2CCC3C(C2)NNN3Cc2ccccc2C(F)F)C1Cl.
What is the InChIKey of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
The InChIKey is WOYLEKNCVOVOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N6O/c18-15-14(7-21-23-17(15)27)25-6-5-13-12(9-25)22-24-26(13)8-10-3-1-2-4-11(10)16(19)20/h1-4,12-16,21-22,24H,5-9H2,(H,23,27).
What are the key properties of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one has a molecular weight of 400.86 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one is sourced from PubChem (CID 138484069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).