N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

C24H31N5O3S — CID 145190987

IUPACN-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSC(C)C(OC)C2CCC2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H31N5O3S/c1-15-12-18(14-25-13-15)23-26-27-24(28-33-16(2)22(32-5)17-8-6-9-17)29(23)21-19(30-3)10-7-11-20(21)31-4/h7,10-14,16-17,22H,6,8-9H2,1-5H3,(H,27,28)
InChIKeyWZMJSTDXDXFJIW-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.92
Rot. Bonds10

About N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 145190987) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
PubChem CID145190987
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSC(C)C(OC)C2CCC2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H31N5O3S/c1-15-12-18(14-25-13-15)23-26-27-24(28-33-16(2)22(32-5)17-8-6-9-17)29(23)21-19(30-3)10-7-11-20(21)31-4/h7,10-14,16-17,22H,6,8-9H2,1-5H3,(H,27,28)
InChIKeyWZMJSTDXDXFJIW-UHFFFAOYSA-N
XLogP4.92
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 126603107
4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 145191378
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 155481724
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol
CID 145191497
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methanesulfinamide
CID 163572151
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(4-methylpyrazol-1-yl)butane-2-sulfonamide
CID 122701364
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 140771267
(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide
CID 155481636
4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 145191103
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 145191520
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (CID 145190987) is N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(OC)C2CCC2)nnc1-c1cncc(C)c1.
What is the InChIKey of N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
The InChIKey is WZMJSTDXDXFJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-15-12-18(14-25-13-15)23-26-27-24(28-33-16(2)22(32-5)17-8-6-9-17)29(23)21-19(30-3)10-7-11-20(21)31-4/h7,10-14,16-17,22H,6,8-9H2,1-5H3,(H,27,28).
What are the key properties of N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 469.61 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutyl-1-methoxypropan-2-yl)sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 145190987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).