(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide

C21H27ClN4OS — CID 8887943

IUPAC(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NC2CCCCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4OS/c1-3-14-26-19(16-10-12-17(22)13-11-16)24-25-21(26)28-15(2)20(27)23-18-8-6-4-5-7-9-18/h3,10-13,15,18H,1,4-9,14H2,2H3,(H,23,27)/t15-/m1/s1
InChIKeyHMIBKXIPJAXIQH-OAHLLOKOSA-N
MW418.99 g/mol
LogP5.10
Rot. Bonds7

About (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide

(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide (PubChem CID 8887943) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
PubChem CID8887943
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NC2CCCCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4OS/c1-3-14-26-19(16-10-12-17(22)13-11-16)24-25-21(26)28-15(2)20(27)23-18-8-6-4-5-7-9-18/h3,10-13,15,18H,1,4-9,14H2,2H3,(H,23,27)/t15-/m1/s1
InChIKeyHMIBKXIPJAXIQH-OAHLLOKOSA-N
XLogP5.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7515579
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 17409420
(2S)-N-cyclohexyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40744742
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7869634
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 78547132
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7869619
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18290483
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 6500933
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11909554
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide (CID 8887943) is (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide.
What is the SMILES notation for (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The canonical SMILES for (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide is C=CCn1c(S[C@H](C)C(=O)NC2CCCCCC2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The InChIKey is HMIBKXIPJAXIQH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27ClN4OS/c1-3-14-26-19(16-10-12-17(22)13-11-16)24-25-21(26)28-15(2)20(27)23-18-8-6-4-5-7-9-18/h3,10-13,15,18H,1,4-9,14H2,2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide has a molecular weight of 418.99 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide is sourced from PubChem (CID 8887943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).