1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

C12H19F2N5O2 — CID 99834018

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCc1nc2n(n1)C[C@@H](NC(=O)NCCOCC(F)F)CC2
InChIInChI=1S/C12H19F2N5O2/c1-8-16-11-3-2-9(6-19(11)18-8)17-12(20)15-4-5-21-7-10(13)14/h9-10H,2-7H2,1H3,(H2,15,17,20)/t9-/m0/s1
InChIKeyFQQZHMJYVDBGOK-VIFPVBQESA-N
MW303.31 g/mol
LogP0.48
Rot. Bonds6

About 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 99834018) has the molecular formula C12H19F2N5O2 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID99834018
Molecular FormulaC12H19F2N5O2
Molecular Weight303.31 g/mol
Exact Mass303.15
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCc1nc2n(n1)C[C@@H](NC(=O)NCCOCC(F)F)CC2
InChIInChI=1S/C12H19F2N5O2/c1-8-16-11-3-2-9(6-19(11)18-8)17-12(20)15-4-5-21-7-10(13)14/h9-10H,2-7H2,1H3,(H2,15,17,20)/t9-/m0/s1
InChIKeyFQQZHMJYVDBGOK-VIFPVBQESA-N
XLogP0.48
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 99834018) is 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is Cc1nc2n(n1)C[C@@H](NC(=O)NCCOCC(F)F)CC2.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is FQQZHMJYVDBGOK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F2N5O2/c1-8-16-11-3-2-9(6-19(11)18-8)17-12(20)15-4-5-21-7-10(13)14/h9-10H,2-7H2,1H3,(H2,15,17,20)/t9-/m0/s1.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 303.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-3-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 99834018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).