7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine

C20H21ClN4OS — CID 144721731

IUPAC7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESCc1cc(Cl)cc(OCc2cc3nnc(NSC4CC4)n3cc2C2CC2)c1
InChIInChI=1S/C20H21ClN4OS/c1-12-6-15(21)9-16(7-12)26-11-14-8-19-22-23-20(24-27-17-4-5-17)25(19)10-18(14)13-2-3-13/h6-10,13,17H,2-5,11H2,1H3,(H,23,24)
InChIKeyDXGOWJKMXSULTL-UHFFFAOYSA-N
MW400.94 g/mol
LogP5.37
Rot. Bonds7

About 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine

7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine (PubChem CID 144721731) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine.

Molecular Properties

Compound Name7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine
PubChem CID144721731
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESCc1cc(Cl)cc(OCc2cc3nnc(NSC4CC4)n3cc2C2CC2)c1
InChIInChI=1S/C20H21ClN4OS/c1-12-6-15(21)9-16(7-12)26-11-14-8-19-22-23-20(24-27-17-4-5-17)25(19)10-18(14)13-2-3-13/h6-10,13,17H,2-5,11H2,1H3,(H,23,24)
InChIKeyDXGOWJKMXSULTL-UHFFFAOYSA-N
XLogP5.37
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.94
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The IUPAC name of 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine (CID 144721731) is 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine.
What is the SMILES notation for 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The canonical SMILES for 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine is Cc1cc(Cl)cc(OCc2cc3nnc(NSC4CC4)n3cc2C2CC2)c1.
What is the InChIKey of 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The InChIKey is DXGOWJKMXSULTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-12-6-15(21)9-16(7-12)26-11-14-8-19-22-23-20(24-27-17-4-5-17)25(19)10-18(14)13-2-3-13/h6-10,13,17H,2-5,11H2,1H3,(H,23,24).
What are the key properties of 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine has a molecular weight of 400.94 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-5-methylphenoxy)methyl]-6-cyclopropyl-N-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine is sourced from PubChem (CID 144721731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).