1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea

C20H25N7O — CID 97344282

IUPAC1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)N[C@H]2CCc3nnc(Cc4ccccc4)n3C2)n(C)n1
InChIInChI=1S/C20H25N7O/c1-3-15-12-18(26(2)25-15)22-20(28)21-16-9-10-17-23-24-19(27(17)13-16)11-14-7-5-4-6-8-14/h4-8,12,16H,3,9-11,13H2,1-2H3,(H2,21,22,28)/t16-/m0/s1
InChIKeyVAFYXKMDOSCYTP-INIZCTEOSA-N
MW379.47 g/mol
LogP2.30
Rot. Bonds5

About 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea

1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (PubChem CID 97344282) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
PubChem CID97344282
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)N[C@H]2CCc3nnc(Cc4ccccc4)n3C2)n(C)n1
InChIInChI=1S/C20H25N7O/c1-3-15-12-18(26(2)25-15)22-20(28)21-16-9-10-17-23-24-19(27(17)13-16)11-14-7-5-4-6-8-14/h4-8,12,16H,3,9-11,13H2,1-2H3,(H2,21,22,28)/t16-/m0/s1
InChIKeyVAFYXKMDOSCYTP-INIZCTEOSA-N
XLogP2.30
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea with MolForge

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Related Compounds

N-(3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 75473570
N-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(dimethylamino)pyridine-3-carboxamide
CID 97342742
1-(3-ethyl-1-methylpyrazol-5-yl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99702012
1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea
CID 95774153
1-tert-butyl-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-5-methylpyrazole-3-carboxamide
CID 86772442
3-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496271
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
CID 166272299
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
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
CID 111453634
N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-thiophen-3-ylpropanamide
CID 86772386
5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid
CID 122009464
2-ethoxy-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyridine-3-carboxamide
CID 86772369

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (CID 97344282) is 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is CCc1cc(NC(=O)N[C@H]2CCc3nnc(Cc4ccccc4)n3C2)n(C)n1.
What is the InChIKey of 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The InChIKey is VAFYXKMDOSCYTP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N7O/c1-3-15-12-18(26(2)25-15)22-20(28)21-16-9-10-17-23-24-19(27(17)13-16)11-14-7-5-4-6-8-14/h4-8,12,16H,3,9-11,13H2,1-2H3,(H2,21,22,28)/t16-/m0/s1.
What are the key properties of 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea has a molecular weight of 379.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 97344282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).