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

C15H22F3N5O — CID 119104832

IUPAC1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)NC1CCCCC1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)10-6-7-12-21-22-13(23(12)9-10)8-19-14(24)20-11-4-2-1-3-5-11/h10-11H,1-9H2,(H2,19,20,24)
InChIKeyDPNUGBQBRBSBFU-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.53
Rot. Bonds3

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

1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea (PubChem CID 119104832) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
PubChem CID119104832
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)NC1CCCCC1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)10-6-7-12-21-22-13(23(12)9-10)8-19-14(24)20-11-4-2-1-3-5-11/h10-11H,1-9H2,(H2,19,20,24)
InChIKeyDPNUGBQBRBSBFU-UHFFFAOYSA-N
XLogP2.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10894794, Comp. Code No. GLP-140
CID 96445883
N-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 75443339
N-propan-2-yl-3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 118740466
N-cyclohexyl-3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 118740469
N-propan-2-yl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 118740588
N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxamide
CID 118740589
N-propan-2-yl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 118740591
Piperidin-1-yl-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]methanone
CID 118740592
Sdccgsbi-0662600.P001
CID 134789236
N-propan-2-yl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 134791242
N-cyclohexyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 134790849
N,N-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 134787393

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea (CID 119104832) is 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea is O=C(NCc1nnc2n1CC(C(F)(F)F)CC2)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
The InChIKey is DPNUGBQBRBSBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c16-15(17,18)10-6-7-12-21-22-13(23(12)9-10)8-19-14(24)20-11-4-2-1-3-5-11/h10-11H,1-9H2,(H2,19,20,24).
What are the key properties of 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea has a molecular weight of 345.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 119104832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).