3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole

C12H20N4 — CID 91700800

IUPAC3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCC(CC)c1nnc2n1N=C(C)C2
InChIInChI=1S/C12H20N4/c1-4-6-7-10(5-2)12-14-13-11-8-9(3)15-16(11)12/h10H,4-8H2,1-3H3
InChIKeyXFAGYHHTGCJYNH-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.74
Rot. Bonds5

About 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole

3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 91700800) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID91700800
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCC(CC)c1nnc2n1N=C(C)C2
InChIInChI=1S/C12H20N4/c1-4-6-7-10(5-2)12-14-13-11-8-9(3)15-16(11)12/h10H,4-8H2,1-3H3
InChIKeyXFAGYHHTGCJYNH-UHFFFAOYSA-N
XLogP2.74
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Propan-2-yl-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 177123243
6-methyl-2-propan-2-yl-7H-pyrazolo[1,5-b][1,2,4]triazole
CID 22944513
2,6,7-trimethyl-7H-pyrazolo[1,5-b][1,2,4]triazole
CID 90179580
2,6,7,7-Tetramethylpyrazolo[1,5-b][1,2,4]triazole
CID 141234529
5-Heptan-3-yl-1,3-dimethyl-1,2,4-triazole
CID 143141566
3-Propan-2-ylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazole-5,1'-cyclobutane]
CID 155157959
3-Chloro-4-(1-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazole
CID 63389623
3-Chloro-5-ethyl-4-(1-methylcyclopentyl)-1,2,4-triazole
CID 64687645
3-Chloro-4-(1-methylcyclopentyl)-5-propan-2-yl-1,2,4-triazole
CID 64687647
3-Chloro-4-(1-methylcyclopentyl)-5-propyl-1,2,4-triazole
CID 64687840
3,5-Bis(3-methylbutyl)-4H-1,2,4-triazol-4-amine
CID 71383717
5-Heptan-3-yl-1,2,4-triazole-3,4-diamine
CID 80490241

Frequently Asked Questions

What is the IUPAC name of 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole (CID 91700800) is 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole is CCCCC(CC)c1nnc2n1N=C(C)C2.
What is the InChIKey of 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is XFAGYHHTGCJYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-4-6-7-10(5-2)12-14-13-11-8-9(3)15-16(11)12/h10H,4-8H2,1-3H3.
What are the key properties of 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole?
3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 220.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-yl-6-methyl-7H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 91700800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).