4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole

C21H29N3O4S — CID 7895808

IUPAC4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SC[C@@H]3CCOCO3)n2C2CCCCC2)cc1OC
InChIInChI=1S/C21H29N3O4S/c1-25-18-9-8-15(12-19(18)26-2)20-22-23-21(24(20)16-6-4-3-5-7-16)29-13-17-10-11-27-14-28-17/h8-9,12,16-17H,3-7,10-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyPWNHOCLPGBLQHZ-KRWDZBQOSA-N
MW419.55 g/mol
LogP4.32
Rot. Bonds7

About 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole

4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 7895808) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID7895808
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SC[C@@H]3CCOCO3)n2C2CCCCC2)cc1OC
InChIInChI=1S/C21H29N3O4S/c1-25-18-9-8-15(12-19(18)26-2)20-22-23-21(24(20)16-6-4-3-5-7-16)29-13-17-10-11-27-14-28-17/h8-9,12,16-17H,3-7,10-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyPWNHOCLPGBLQHZ-KRWDZBQOSA-N
XLogP4.32
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895812
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 46602161
N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41361629
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963844
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 42967315
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3984663
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2623520
methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31524910
N-(1-cyanocyclohexyl)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30027943
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805909
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29155486

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole (CID 7895808) is 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole is COc1ccc(-c2nnc(SC[C@@H]3CCOCO3)n2C2CCCCC2)cc1OC.
What is the InChIKey of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is PWNHOCLPGBLQHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-25-18-9-8-15(12-19(18)26-2)20-22-23-21(24(20)16-6-4-3-5-7-16)29-13-17-10-11-27-14-28-17/h8-9,12,16-17H,3-7,10-11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole?
4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 419.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7895808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).