(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C18H24N6OS — CID 2534790

IUPAC(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1N)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H24N6OS/c1-13(17(25)21-12-7-14-5-3-2-4-6-14)26-18-23-22-16(24(18)19)15-8-10-20-11-9-15/h5,8-11,13H,2-4,6-7,12,19H2,1H3,(H,21,25)/t13-/m1/s1
InChIKeyRGUVICVYSICQMT-CYBMUJFWSA-N
MW372.50 g/mol
LogP2.54
Rot. Bonds7

About (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 2534790) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID2534790
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1N)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H24N6OS/c1-13(17(25)21-12-7-14-5-3-2-4-6-14)26-18-23-22-16(24(18)19)15-8-10-20-11-9-15/h5,8-11,13H,2-4,6-7,12,19H2,1H3,(H,21,25)/t13-/m1/s1
InChIKeyRGUVICVYSICQMT-CYBMUJFWSA-N
XLogP2.54
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4534328
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723967
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 9408348
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8797859
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782588
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51234880
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 5029026
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7801982
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41292350
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8722701

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 2534790) is (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is C[C@@H](Sc1nnc(-c2ccncc2)n1N)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is RGUVICVYSICQMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-13(17(25)21-12-7-14-5-3-2-4-6-14)26-18-23-22-16(24(18)19)15-8-10-20-11-9-15/h5,8-11,13H,2-4,6-7,12,19H2,1H3,(H,21,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 372.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 2534790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).