2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide

C21H30N4O3S — CID 7906271

IUPAC2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1
InChIInChI=1S/C21H30N4O3S/c1-15(13-27-2)22-19(26)14-29-21-24-23-20(16-9-11-18(28-3)12-10-16)25(21)17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyPASZVWWWWBBKHW-OAHLLOKOSA-N
MW418.56 g/mol
LogP3.70
Rot. Bonds9

About 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide (PubChem CID 7906271) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
PubChem CID7906271
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1
InChIInChI=1S/C21H30N4O3S/c1-15(13-27-2)22-19(26)14-29-21-24-23-20(16-9-11-18(28-3)12-10-16)25(21)17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyPASZVWWWWBBKHW-OAHLLOKOSA-N
XLogP3.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7897464
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7857578
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55320479
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 51190971
N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51653413
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2547252
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30735800
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide (CID 7906271) is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide is COC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
The InChIKey is PASZVWWWWBBKHW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15(13-27-2)22-19(26)14-29-21-24-23-20(16-9-11-18(28-3)12-10-16)25(21)17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,26)/t15-/m1/s1.
What are the key properties of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide is sourced from PubChem (CID 7906271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).