tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate

C24H32N6O3S — CID 166324017

IUPACtert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate
SMILESCOc1cc(-c2nc(-c3ccc(SC)cc3)nn2C2CCCN(C(=O)OC(C)(C)C)CC2)[nH]n1
InChIInChI=1S/C24H32N6O3S/c1-24(2,3)33-23(31)29-13-6-7-17(12-14-29)30-22(19-15-20(32-4)27-26-19)25-21(28-30)16-8-10-18(34-5)11-9-16/h8-11,15,17H,6-7,12-14H2,1-5H3,(H,26,27)
InChIKeyMDHTYWGURXHNIH-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate

tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate (PubChem CID 166324017) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate
PubChem CID166324017
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Nametert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate
SMILESCOc1cc(-c2nc(-c3ccc(SC)cc3)nn2C2CCCN(C(=O)OC(C)(C)C)CC2)[nH]n1
InChIInChI=1S/C24H32N6O3S/c1-24(2,3)33-23(31)29-13-6-7-17(12-14-29)30-22(19-15-20(32-4)27-26-19)25-21(28-30)16-8-10-18(34-5)11-9-16/h8-11,15,17H,6-7,12-14H2,1-5H3,(H,26,27)
InChIKeyMDHTYWGURXHNIH-UHFFFAOYSA-N
XLogP5.03
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
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tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-(4-methoxy-1-methylimidazol-2-yl)piperidine-1-carboxylate
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tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
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4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid
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tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503
tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
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tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate (CID 166324017) is tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate is COc1cc(-c2nc(-c3ccc(SC)cc3)nn2C2CCCN(C(=O)OC(C)(C)C)CC2)[nH]n1.
What is the InChIKey of tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate?
The InChIKey is MDHTYWGURXHNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-24(2,3)33-23(31)29-13-6-7-17(12-14-29)30-22(19-15-20(32-4)27-26-19)25-21(28-30)16-8-10-18(34-5)11-9-16/h8-11,15,17H,6-7,12-14H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate?
tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate has a molecular weight of 484.63 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 166324017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).