bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone

C7H8N6O — CID 90980895

IUPACbis(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)c2n[nH]c(C)n2)n[nH]1
InChIInChI=1S/C7H8N6O/c1-3-8-6(12-10-3)5(14)7-9-4(2)11-13-7/h1-2H3,(H,8,10,12)(H,9,11,13)
InChIKeyIDXZYZYQLGMRAZ-UHFFFAOYSA-N
MW192.18 g/mol
LogP-0.23
Rot. Bonds2

About bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone

bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 90980895) has the molecular formula C7H8N6O and a molecular weight of 192.18 g/mol. Its IUPAC name is bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Namebis(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID90980895
Molecular FormulaC7H8N6O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Namebis(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)c2n[nH]c(C)n2)n[nH]1
InChIInChI=1S/C7H8N6O/c1-3-8-6(12-10-3)5(14)7-9-4(2)11-13-7/h1-2H3,(H,8,10,12)(H,9,11,13)
InChIKeyIDXZYZYQLGMRAZ-UHFFFAOYSA-N
XLogP-0.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 90980895) is bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)c2n[nH]c(C)n2)n[nH]1.
What is the InChIKey of bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is IDXZYZYQLGMRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O/c1-3-8-6(12-10-3)5(14)7-9-4(2)11-13-7/h1-2H3,(H,8,10,12)(H,9,11,13).
What are the key properties of bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 192.18 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 90980895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).