(2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C16H24N6O3S — CID 8935130

IUPAC(2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C16H24N6O3S/c1-9-13(10(2)21(4)20-9)17-14(23)11(3)26-16-19-18-15(24)22(16)8-12-6-5-7-25-12/h11-12H,5-8H2,1-4H3,(H,17,23)(H,18,24)/t11-,12+/m0/s1
InChIKeyBCQGZUCWGRWURU-NWDGAFQWSA-N
MW380.47 g/mol
LogP1.22
Rot. Bonds6

About (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8935130) has the molecular formula C16H24N6O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8935130
Molecular FormulaC16H24N6O3S
Molecular Weight380.47 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C16H24N6O3S/c1-9-13(10(2)21(4)20-9)17-14(23)11(3)26-16-19-18-15(24)22(16)8-12-6-5-7-25-12/h11-12H,5-8H2,1-4H3,(H,17,23)(H,18,24)/t11-,12+/m0/s1
InChIKeyBCQGZUCWGRWURU-NWDGAFQWSA-N
XLogP1.22
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide with MolForge

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Related Compounds

(2R)-N-ethyl-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376242
(2R)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376133
N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 154833936
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141402
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
(2R)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 27348048
N-cyclopropyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 51209563
N-(2-ethyl-6-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141362
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 42887067
N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17481212
2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9376273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8935130) is (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C[C@H]1CCCO1.
What is the InChIKey of (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is BCQGZUCWGRWURU-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H24N6O3S/c1-9-13(10(2)21(4)20-9)17-14(23)11(3)26-16-19-18-15(24)22(16)8-12-6-5-7-25-12/h11-12H,5-8H2,1-4H3,(H,17,23)(H,18,24)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 380.47 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8935130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).