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

C15H17ClFN5O — CID 75424975

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H17ClFN5O/c1-9-19-14-12(6-3-7-22(14)21-9)20-15(23)18-8-10-4-2-5-11(16)13(10)17/h2,4-5,12H,3,6-8H2,1H3,(H2,18,20,23)
InChIKeyBAKWPDWDBNOGIF-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.71
Rot. Bonds3

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

1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (PubChem CID 75424975) has the molecular formula C15H17ClFN5O and a molecular weight of 337.79 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID75424975
Molecular FormulaC15H17ClFN5O
Molecular Weight337.79 g/mol
Exact Mass337.11
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H17ClFN5O/c1-9-19-14-12(6-3-7-22(14)21-9)20-15(23)18-8-10-4-2-5-11(16)13(10)17/h2,4-5,12H,3,6-8H2,1H3,(H2,18,20,23)
InChIKeyBAKWPDWDBNOGIF-UHFFFAOYSA-N
XLogP2.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-2,7-diamine
CID 137641122
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,5-dichlorophenyl)methyl]acetamide
CID 138911347
2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370518
1-[(2-Chloro-6-fluorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084720
1-Cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 72045094
N-{[3-(3-chlorobenzyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
CID 72914439
1-[1-(3-Chlorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 75374777
1-[3-[1-[(2-chlorophenyl)methyl]piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 110263646
1-(3-{1-[(5-Chloro-2-fluorophenyl)methyl]pyrrolidin-2-YL}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL)ethan-1-one
CID 124078181
1-[3-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-methyl-1-propanone
CID 124078187
[2-[(3-Chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 103041252
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 103041253

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (CID 75424975) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is Cc1nc2n(n1)CCCC2NC(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The InChIKey is BAKWPDWDBNOGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O/c1-9-19-14-12(6-3-7-22(14)21-9)20-15(23)18-8-10-4-2-5-11(16)13(10)17/h2,4-5,12H,3,6-8H2,1H3,(H2,18,20,23).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea has a molecular weight of 337.79 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is sourced from PubChem (CID 75424975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).