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

C14H17F2N7O — CID 118165428

IUPAC1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea
SMILESNc1nc(N2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)n[nH]1
InChIInChI=1S/C14H17F2N7O/c15-10-2-1-9(7-11(10)16)19-14(24)18-8-3-5-23(6-4-8)13-20-12(17)21-22-13/h1-2,7-8H,3-6H2,(H2,18,19,24)(H3,17,20,21,22)
InChIKeyFHCKBJWSRIHKJT-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.46
Rot. Bonds3

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

1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea (PubChem CID 118165428) has the molecular formula C14H17F2N7O and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea
PubChem CID118165428
Molecular FormulaC14H17F2N7O
Molecular Weight337.33 g/mol
Exact Mass337.15
IUPAC Name1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea
SMILESNc1nc(N2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)n[nH]1
InChIInChI=1S/C14H17F2N7O/c15-10-2-1-9(7-11(10)16)19-14(24)18-8-3-5-23(6-4-8)13-20-12(17)21-22-13/h1-2,7-8H,3-6H2,(H2,18,19,24)(H3,17,20,21,22)
InChIKeyFHCKBJWSRIHKJT-UHFFFAOYSA-N
XLogP1.46
TPSA111.96 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 ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea (CID 118165428) is 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea is Nc1nc(N2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)n[nH]1.
What is the InChIKey of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea?
The InChIKey is FHCKBJWSRIHKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N7O/c15-10-2-1-9(7-11(10)16)19-14(24)18-8-3-5-23(6-4-8)13-20-12(17)21-22-13/h1-2,7-8H,3-6H2,(H2,18,19,24)(H3,17,20,21,22).
What are the key properties of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea?
1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea has a molecular weight of 337.33 g/mol, XLogP of 1.46, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 118165428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).