5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

C23H26FN7S — CID 168961481

IUPAC5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCCN1CCN(Sc2cnn(C)n2)CC1c1cc2cnn(-c3ccc(F)cc3)c2cc1C
InChIInChI=1S/C23H26FN7S/c1-4-29-9-10-30(32-23-14-25-28(3)27-23)15-22(29)20-12-17-13-26-31(21(17)11-16(20)2)19-7-5-18(24)6-8-19/h5-8,11-14,22H,4,9-10,15H2,1-3H3
InChIKeyLVRLJKOJSQPRMQ-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.99
Rot. Bonds5

About 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961481) has the molecular formula C23H26FN7S and a molecular weight of 451.58 g/mol. Its IUPAC name is 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168961481
Molecular FormulaC23H26FN7S
Molecular Weight451.58 g/mol
Exact Mass451.20
IUPAC Name5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCCN1CCN(Sc2cnn(C)n2)CC1c1cc2cnn(-c3ccc(F)cc3)c2cc1C
InChIInChI=1S/C23H26FN7S/c1-4-29-9-10-30(32-23-14-25-28(3)27-23)15-22(29)20-12-17-13-26-31(21(17)11-16(20)2)19-7-5-18(24)6-8-19/h5-8,11-14,22H,4,9-10,15H2,1-3H3
InChIKeyLVRLJKOJSQPRMQ-UHFFFAOYSA-N
XLogP3.99
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168961481) is 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is CCN1CCN(Sc2cnn(C)n2)CC1c1cc2cnn(-c3ccc(F)cc3)c2cc1C.
What is the InChIKey of 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is LVRLJKOJSQPRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7S/c1-4-29-9-10-30(32-23-14-25-28(3)27-23)15-22(29)20-12-17-13-26-31(21(17)11-16(20)2)19-7-5-18(24)6-8-19/h5-8,11-14,22H,4,9-10,15H2,1-3H3.
What are the key properties of 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 451.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).