1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea

C18H17FN6O — CID 75475624

IUPAC1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)NC1CCc2nnc(-c3ccc(F)cc3)n2C1
InChIInChI=1S/C18H17FN6O/c19-13-3-1-12(2-4-13)17-24-23-16-6-5-15(11-25(16)17)22-18(26)21-14-7-9-20-10-8-14/h1-4,7-10,15H,5-6,11H2,(H2,20,21,22,26)
InChIKeyNNSBWGUDCPFCOO-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.62
Rot. Bonds3

About 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea

1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea (PubChem CID 75475624) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea
PubChem CID75475624
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)NC1CCc2nnc(-c3ccc(F)cc3)n2C1
InChIInChI=1S/C18H17FN6O/c19-13-3-1-12(2-4-13)17-24-23-16-6-5-15(11-25(16)17)22-18(26)21-14-7-9-20-10-8-14/h1-4,7-10,15H,5-6,11H2,(H2,20,21,22,26)
InChIKeyNNSBWGUDCPFCOO-UHFFFAOYSA-N
XLogP2.62
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide
CID 97346852
1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 154837502
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2-dimethylpropanamide
CID 97346541
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]morpholine-4-carboxamide
CID 97346653
cis-(1R,3S)-3-[[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066761
N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide
CID 136521812
1-ethyl-N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]cyclobutane-1-carboxamide
CID 136521813
1-(3,4-difluorophenyl)-3-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea
CID 97343562
5-cyclopropyl-N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methylpyrazole-4-carboxamide
CID 127787077
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(2-methoxyphenyl)acetamide
CID 97346535
1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-[(1R,2S)-2-naphthalen-2-ylcyclopropyl]urea
CID 154840938
2-(dimethylamino)-N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]pyridine-3-carboxamide
CID 97346553

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea (CID 75475624) is 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)NC1CCc2nnc(-c3ccc(F)cc3)n2C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea?
The InChIKey is NNSBWGUDCPFCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c19-13-3-1-12(2-4-13)17-24-23-16-6-5-15(11-25(16)17)22-18(26)21-14-7-9-20-10-8-14/h1-4,7-10,15H,5-6,11H2,(H2,20,21,22,26).
What are the key properties of 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea?
1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea has a molecular weight of 352.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 75475624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).