1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide

C15H23N5OS — CID 164641866

IUPAC1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCC[C@](C)(NC(=O)c1ncn(C(C)(C)C)n1)c1nc(C)cs1
InChIInChI=1S/C15H23N5OS/c1-7-15(6,13-17-10(2)8-22-13)18-12(21)11-16-9-20(19-11)14(3,4)5/h8-9H,7H2,1-6H3,(H,18,21)/t15-/m0/s1
InChIKeyUDHTWJJKUUFCGX-HNNXBMFYSA-N
MW321.45 g/mol
LogP2.85
Rot. Bonds4

About 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide

1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 164641866) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID164641866
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCC[C@](C)(NC(=O)c1ncn(C(C)(C)C)n1)c1nc(C)cs1
InChIInChI=1S/C15H23N5OS/c1-7-15(6,13-17-10(2)8-22-13)18-12(21)11-16-9-20(19-11)14(3,4)5/h8-9H,7H2,1-6H3,(H,18,21)/t15-/m0/s1
InChIKeyUDHTWJJKUUFCGX-HNNXBMFYSA-N
XLogP2.85
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 50968656
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 71856667
2-[3-[(2-Cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide
CID 75433554
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 95214612
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 100702932
2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 100723868
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
CID 124212427
N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 124512508
(2S)-2-methyl-N-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 125173086
N-[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 125436487
3-[(2-Tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea
CID 136540530
2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
CID 71985956

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide (CID 164641866) is 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide is CC[C@](C)(NC(=O)c1ncn(C(C)(C)C)n1)c1nc(C)cs1.
What is the InChIKey of 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UDHTWJJKUUFCGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-7-15(6,13-17-10(2)8-22-13)18-12(21)11-16-9-20(19-11)14(3,4)5/h8-9H,7H2,1-6H3,(H,18,21)/t15-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide?
1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164641866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).