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

C12H21N5OS — CID 98605016

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C12H21N5OS/c1-7-5-3-4-6-9(7)14-10(18)8(2)19-12-15-11(13)16-17-12/h7-9H,3-6H2,1-2H3,(H,14,18)(H3,13,15,16,17)/t7-,8-,9+/m0/s1
InChIKeyJPDHCTUFFMUKMK-XHNCKOQMSA-N
MW283.40 g/mol
LogP1.56
Rot. Bonds4

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

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 98605016) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID98605016
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C12H21N5OS/c1-7-5-3-4-6-9(7)14-10(18)8(2)19-12-15-11(13)16-17-12/h7-9H,3-6H2,1-2H3,(H,14,18)(H3,13,15,16,17)/t7-,8-,9+/m0/s1
InChIKeyJPDHCTUFFMUKMK-XHNCKOQMSA-N
XLogP1.56
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide with MolForge

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43212635
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361405
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7896714
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2693147
(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11920195
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 98325388
(2R)-N-cyclopentyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41012744
(2R)-2-(4-fluorophenyl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7553892
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11915151
(2R)-2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 124730176
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7816533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 98605016) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is C[C@H](Sc1n[nH]c(N)n1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is JPDHCTUFFMUKMK-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-7-5-3-4-6-9(7)14-10(18)8(2)19-12-15-11(13)16-17-12/h7-9H,3-6H2,1-2H3,(H,14,18)(H3,13,15,16,17)/t7-,8-,9+/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 283.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 98605016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).