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

C13H21F3N6O — CID 96990260

IUPAC1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)NCCN(C)CC(F)(F)F
InChIInChI=1S/C13H21F3N6O/c1-9-18-11-10(4-3-6-22(11)20-9)19-12(23)17-5-7-21(2)8-13(14,15)16/h10H,3-8H2,1-2H3,(H2,17,19,23)/t10-/m0/s1
InChIKeyPRDWQCCXYAVGGS-JTQLQIEISA-N
MW334.35 g/mol
LogP1.21
Rot. Bonds5

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

1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea (PubChem CID 96990260) has the molecular formula C13H21F3N6O and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea.

Molecular Properties

Compound Name1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea
PubChem CID96990260
Molecular FormulaC13H21F3N6O
Molecular Weight334.35 g/mol
Exact Mass334.17
IUPAC Name1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)NCCN(C)CC(F)(F)F
InChIInChI=1S/C13H21F3N6O/c1-9-18-11-10(4-3-6-22(11)20-9)19-12(23)17-5-7-21(2)8-13(14,15)16/h10H,3-8H2,1-2H3,(H2,17,19,23)/t10-/m0/s1
InChIKeyPRDWQCCXYAVGGS-JTQLQIEISA-N
XLogP1.21
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea?
The IUPAC name of 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea (CID 96990260) is 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea.
What is the SMILES notation for 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea?
The canonical SMILES for 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea is Cc1nc2n(n1)CCC[C@@H]2NC(=O)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea?
The InChIKey is PRDWQCCXYAVGGS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F3N6O/c1-9-18-11-10(4-3-6-22(11)20-9)19-12(23)17-5-7-21(2)8-13(14,15)16/h10H,3-8H2,1-2H3,(H2,17,19,23)/t10-/m0/s1.
What are the key properties of 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea?
1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea has a molecular weight of 334.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea is sourced from PubChem (CID 96990260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).