(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H26N4O2S — CID 98641136

IUPAC(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C19H26N4O2S/c1-12-6-4-5-7-16(12)23-18(14-8-10-15(25-3)11-9-14)21-22-19(23)26-13(2)17(20)24/h8-13,16H,4-7H2,1-3H3,(H2,20,24)/t12-,13-,16+/m1/s1
InChIKeyNOULKAYSNPHPQA-IOASZLSFSA-N
MW374.51 g/mol
LogP3.67
Rot. Bonds6

About (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 98641136) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID98641136
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C19H26N4O2S/c1-12-6-4-5-7-16(12)23-18(14-8-10-15(25-3)11-9-14)21-22-19(23)26-13(2)17(20)24/h8-13,16H,4-7H2,1-3H3,(H2,20,24)/t12-,13-,16+/m1/s1
InChIKeyNOULKAYSNPHPQA-IOASZLSFSA-N
XLogP3.67
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25344368
(2S)-N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8527616
(2S)-2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 8527607
ethyl 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8014340
methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8527620
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 8527639
N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8527581
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2580761
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8527606
2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2089437
2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8527600

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 98641136) is (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2[C@H]2CCCC[C@H]2C)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NOULKAYSNPHPQA-IOASZLSFSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-12-6-4-5-7-16(12)23-18(14-8-10-15(25-3)11-9-14)21-22-19(23)26-13(2)17(20)24/h8-13,16H,4-7H2,1-3H3,(H2,20,24)/t12-,13-,16+/m1/s1.
What are the key properties of (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 374.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 98641136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).