[2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea

C14H17F2N7O — CID 140745924

IUPAC[2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea
SMILESNC(=O)Nc1ccc(F)c(F)c1C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C14H17F2N7O/c15-8-1-2-9(19-13(18)24)10(11(8)16)7-3-5-23(6-4-7)14-20-12(17)21-22-14/h1-2,7H,3-6H2,(H3,18,19,24)(H3,17,20,21,22)
InChIKeyWJVILMPDDZIBBZ-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.54
Rot. Bonds3

About [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea

[2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea (PubChem CID 140745924) has the molecular formula C14H17F2N7O and a molecular weight of 337.33 g/mol. Its IUPAC name is [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea.

Molecular Properties

Compound Name[2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea
PubChem CID140745924
Molecular FormulaC14H17F2N7O
Molecular Weight337.33 g/mol
Exact Mass337.15
IUPAC Name[2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea
SMILESNC(=O)Nc1ccc(F)c(F)c1C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C14H17F2N7O/c15-8-1-2-9(19-13(18)24)10(11(8)16)7-3-5-23(6-4-7)14-20-12(17)21-22-14/h1-2,7H,3-6H2,(H3,18,19,24)(H3,17,20,21,22)
InChIKeyWJVILMPDDZIBBZ-UHFFFAOYSA-N
XLogP1.54
TPSA125.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea
CID 118165429
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-1-(4-chlorophenyl)methanesulfonamide
CID 118165381
2-[1-(5-amino-1H-1,2,4-triazol-3-yl)pyrrolidin-3-yl]ethanol
CID 114802720
3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
CID 122602571
(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 126642089
3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 118165244
1-(5-amino-1H-1,2,4-triazol-3-yl)piperidine-3-carboxylic acid
CID 112708500
3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one
CID 155577116
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-cyano-6-methylpyridine-2-carboxamide
CID 154783190
[1-(5-amino-1H-1,2,4-triazol-3-yl)pyrrolidin-3-yl]methanol
CID 112629409
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
CID 155765901
3-(4-ethoxypiperidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 66276875

Frequently Asked Questions

What is the IUPAC name of [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea?
The IUPAC name of [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea (CID 140745924) is [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea.
What is the SMILES notation for [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea?
The canonical SMILES for [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea is NC(=O)Nc1ccc(F)c(F)c1C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea?
The InChIKey is WJVILMPDDZIBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N7O/c15-8-1-2-9(19-13(18)24)10(11(8)16)7-3-5-23(6-4-7)14-20-12(17)21-22-14/h1-2,7H,3-6H2,(H3,18,19,24)(H3,17,20,21,22).
What are the key properties of [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea?
[2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea has a molecular weight of 337.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea is sourced from PubChem (CID 140745924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).