7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde

C20H22ClN5S — CID 18629241

IUPAC7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde
SMILESCCC(CC)n1nnc2c(N3CCc4cc(C=S)cc(Cl)c43)nc(C)cc21
InChIInChI=1S/C20H22ClN5S/c1-4-15(5-2)26-17-8-12(3)22-20(18(17)23-24-26)25-7-6-14-9-13(11-27)10-16(21)19(14)25/h8-11,15H,4-7H2,1-3H3
InChIKeyZLZBFBYXIFCTHA-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.19
Rot. Bonds5

About 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde

7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde (PubChem CID 18629241) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde.

Molecular Properties

Compound Name7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde
PubChem CID18629241
Molecular FormulaC20H22ClN5S
Molecular Weight399.95 g/mol
Exact Mass399.13
IUPAC Name7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde
SMILESCCC(CC)n1nnc2c(N3CCc4cc(C=S)cc(Cl)c43)nc(C)cc21
InChIInChI=1S/C20H22ClN5S/c1-4-15(5-2)26-17-8-12(3)22-20(18(17)23-24-26)25-7-6-14-9-13(11-27)10-16(21)19(14)25/h8-11,15H,4-7H2,1-3H3
InChIKeyZLZBFBYXIFCTHA-UHFFFAOYSA-N
XLogP5.19
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde?
The IUPAC name of 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde (CID 18629241) is 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde.
What is the SMILES notation for 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde?
The canonical SMILES for 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde is CCC(CC)n1nnc2c(N3CCc4cc(C=S)cc(Cl)c43)nc(C)cc21.
What is the InChIKey of 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde?
The InChIKey is ZLZBFBYXIFCTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5S/c1-4-15(5-2)26-17-8-12(3)22-20(18(17)23-24-26)25-7-6-14-9-13(11-27)10-16(21)19(14)25/h8-11,15H,4-7H2,1-3H3.
What are the key properties of 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde?
7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde has a molecular weight of 399.95 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-yl)-2,3-dihydroindole-5-carbothialdehyde is sourced from PubChem (CID 18629241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).