2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H17N9O — CID 164693393

IUPAC2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc3n[nH]nc3c2)Cc2nnc(-c3cnn(C)c3)n21
InChIInChI=1S/C17H17N9O/c1-10-7-25(17(27)11-3-4-13-14(5-11)20-23-19-13)9-15-21-22-16(26(10)15)12-6-18-24(2)8-12/h3-6,8,10H,7,9H2,1-2H3,(H,19,20,23)/t10-/m0/s1
InChIKeyKJDWTFDPVLGNJY-JTQLQIEISA-N
MW363.39 g/mol
LogP1.17
Rot. Bonds2

About 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 164693393) has the molecular formula C17H17N9O and a molecular weight of 363.39 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID164693393
Molecular FormulaC17H17N9O
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc3n[nH]nc3c2)Cc2nnc(-c3cnn(C)c3)n21
InChIInChI=1S/C17H17N9O/c1-10-7-25(17(27)11-3-4-13-14(5-11)20-23-19-13)9-15-21-22-16(26(10)15)12-6-18-24(2)8-12/h3-6,8,10H,7,9H2,1-2H3,(H,19,20,23)/t10-/m0/s1
InChIKeyKJDWTFDPVLGNJY-JTQLQIEISA-N
XLogP1.17
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 164693393) is 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@H]1CN(C(=O)c2ccc3n[nH]nc3c2)Cc2nnc(-c3cnn(C)c3)n21.
What is the InChIKey of 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is KJDWTFDPVLGNJY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17N9O/c1-10-7-25(17(27)11-3-4-13-14(5-11)20-23-19-13)9-15-21-22-16(26(10)15)12-6-18-24(2)8-12/h3-6,8,10H,7,9H2,1-2H3,(H,19,20,23)/t10-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 363.39 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(5S)-5-methyl-3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 164693393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).