3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole

C29H26N6 — CID 11317078

IUPAC3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(-n3nc(C)c(C(c4ccccc4)c4ccccc4)c3C)nc21
InChIInChI=1S/C29H26N6/c1-4-34-24-18-12-11-17-23(24)27-28(34)30-29(32-31-27)35-20(3)25(19(2)33-35)26(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-18,26H,4H2,1-3H3
InChIKeyZAMIUGCIAQLZOF-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.98
Rot. Bonds5

About 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole

3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 11317078) has the molecular formula C29H26N6 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
PubChem CID11317078
Molecular FormulaC29H26N6
Molecular Weight458.57 g/mol
Exact Mass458.22
IUPAC Name3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(-n3nc(C)c(C(c4ccccc4)c4ccccc4)c3C)nc21
InChIInChI=1S/C29H26N6/c1-4-34-24-18-12-11-17-23(24)27-28(34)30-29(32-31-27)35-20(3)25(19(2)33-35)26(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-18,26H,4H2,1-3H3
InChIKeyZAMIUGCIAQLZOF-UHFFFAOYSA-N
XLogP5.98
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 59010755
4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid
CID 11453071
5-butyl-3-(3,4,5-trimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indole
CID 11336584
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 59010754
ethane;5-methyl-3-(3,4,5-trimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indole
CID 91465577
6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136888486
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one
CID 5023421
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one
CID 6407098
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7712339
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 6403882

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole (CID 11317078) is 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole is CCn1c2ccccc2c2nnc(-n3nc(C)c(C(c4ccccc4)c4ccccc4)c3C)nc21.
What is the InChIKey of 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is ZAMIUGCIAQLZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6/c1-4-34-24-18-12-11-17-23(24)27-28(34)30-29(32-31-27)35-20(3)25(19(2)33-35)26(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-18,26H,4H2,1-3H3.
What are the key properties of 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 458.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 11317078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).