2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C17H24N8 — CID 56909304

IUPAC2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCc1nc(C)n(CCCn2ccnc2-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C17H24N8/c1-13-20-14(2)24(21-13)9-4-7-23-10-6-19-17(23)16-11-15-12-18-5-3-8-25(15)22-16/h6,10-11,18H,3-5,7-9,12H2,1-2H3
InChIKeyRZYXSBFAOXTZDM-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.54
Rot. Bonds5

About 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 56909304) has the molecular formula C17H24N8 and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID56909304
Molecular FormulaC17H24N8
Molecular Weight340.44 g/mol
Exact Mass340.21
IUPAC Name2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCc1nc(C)n(CCCn2ccnc2-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C17H24N8/c1-13-20-14(2)24(21-13)9-4-7-23-10-6-19-17(23)16-11-15-12-18-5-3-8-25(15)22-16/h6,10-11,18H,3-5,7-9,12H2,1-2H3
InChIKeyRZYXSBFAOXTZDM-UHFFFAOYSA-N
XLogP1.54
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 56909304) is 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is Cc1nc(C)n(CCCn2ccnc2-c2cc3n(n2)CCCNC3)n1.
What is the InChIKey of 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is RZYXSBFAOXTZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8/c1-13-20-14(2)24(21-13)9-4-7-23-10-6-19-17(23)16-11-15-12-18-5-3-8-25(15)22-16/h6,10-11,18H,3-5,7-9,12H2,1-2H3.
What are the key properties of 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 340.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56909304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).