(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C11H18N4O3S2 — CID 9373229

IUPAC(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H18N4O3S2/c1-7(19-11-14-13-8(2)15(11)3)10(16)12-9-4-5-20(17,18)6-9/h7,9H,4-6H2,1-3H3,(H,12,16)/t7-,9-/m1/s1
InChIKeyUUSAQNZDMCQAOE-VXNVDRBHSA-N
MW318.42 g/mol
LogP-0.09
Rot. Bonds4

About (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 9373229) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID9373229
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H18N4O3S2/c1-7(19-11-14-13-8(2)15(11)3)10(16)12-9-4-5-20(17,18)6-9/h7,9H,4-6H2,1-3H3,(H,12,16)/t7-,9-/m1/s1
InChIKeyUUSAQNZDMCQAOE-VXNVDRBHSA-N
XLogP-0.09
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 9373229) is (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is Cc1nnc(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is UUSAQNZDMCQAOE-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-7(19-11-14-13-8(2)15(11)3)10(16)12-9-4-5-20(17,18)6-9/h7,9H,4-6H2,1-3H3,(H,12,16)/t7-,9-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 318.42 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 9373229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).