8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine

C21H24ClN5 — CID 118108277

IUPAC8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
SMILESClc1c(NC2CCC(c3ccccc3)CC2)cnn2c(CC3CC3)nnc12
InChIInChI=1S/C21H24ClN5/c22-20-18(13-23-27-19(12-14-6-7-14)25-26-21(20)27)24-17-10-8-16(9-11-17)15-4-2-1-3-5-15/h1-5,13-14,16-17,24H,6-12H2
InChIKeyAENTVLLHFWHOEJ-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.87
Rot. Bonds5

About 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine

8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine (PubChem CID 118108277) has the molecular formula C21H24ClN5 and a molecular weight of 381.91 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
PubChem CID118108277
Molecular FormulaC21H24ClN5
Molecular Weight381.91 g/mol
Exact Mass381.17
IUPAC Name8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
SMILESClc1c(NC2CCC(c3ccccc3)CC2)cnn2c(CC3CC3)nnc12
InChIInChI=1S/C21H24ClN5/c22-20-18(13-23-27-19(12-14-6-7-14)25-26-21(20)27)24-17-10-8-16(9-11-17)15-4-2-1-3-5-15/h1-5,13-14,16-17,24H,6-12H2
InChIKeyAENTVLLHFWHOEJ-UHFFFAOYSA-N
XLogP4.87
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine (CID 118108277) is 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine.
What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine is Clc1c(NC2CCC(c3ccccc3)CC2)cnn2c(CC3CC3)nnc12.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
The InChIKey is AENTVLLHFWHOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5/c22-20-18(13-23-27-19(12-14-6-7-14)25-26-21(20)27)24-17-10-8-16(9-11-17)15-4-2-1-3-5-15/h1-5,13-14,16-17,24H,6-12H2.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine has a molecular weight of 381.91 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine is sourced from PubChem (CID 118108277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).