N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine

C22H31N5S — CID 10739593

IUPACN-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine
SMILESCCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC
InChIInChI=1S/C22H31N5S/c1-7-9-12-26(8-2)19-13-16(5)23-22-21(19)24-25-27(22)18-11-10-17(15(3)4)14-20(18)28-6/h10-11,13-15H,7-9,12H2,1-6H3
InChIKeyBXVXOISBDGMRJO-UHFFFAOYSA-N
MW397.59 g/mol
LogP5.60
Rot. Bonds8

About N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine

N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine (PubChem CID 10739593) has the molecular formula C22H31N5S and a molecular weight of 397.59 g/mol. Its IUPAC name is N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound NameN-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine
PubChem CID10739593
Molecular FormulaC22H31N5S
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC NameN-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine
SMILESCCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC
InChIInChI=1S/C22H31N5S/c1-7-9-12-26(8-2)19-13-16(5)23-22-21(19)24-25-27(22)18-11-10-17(15(3)4)14-20(18)28-6/h10-11,13-15H,7-9,12H2,1-6H3
InChIKeyBXVXOISBDGMRJO-UHFFFAOYSA-N
XLogP5.60
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine?
The IUPAC name of N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine (CID 10739593) is N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine is CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC.
What is the InChIKey of N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine?
The InChIKey is BXVXOISBDGMRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5S/c1-7-9-12-26(8-2)19-13-16(5)23-22-21(19)24-25-27(22)18-11-10-17(15(3)4)14-20(18)28-6/h10-11,13-15H,7-9,12H2,1-6H3.
What are the key properties of N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine?
N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine has a molecular weight of 397.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 10739593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).