(4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C14H25N5O2S — CID 72853562

IUPAC(4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)CN1CCN(Cc2nncn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H25N5O2S/c1-11(2)6-18-4-5-19(7-14-16-15-10-17(14)3)13-9-22(20,21)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyMHYQAHIAKJTDCU-OLZOCXBDSA-N
MW327.45 g/mol
LogP-0.25
Rot. Bonds4

About (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 72853562) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID72853562
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name(4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)CN1CCN(Cc2nncn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H25N5O2S/c1-11(2)6-18-4-5-19(7-14-16-15-10-17(14)3)13-9-22(20,21)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyMHYQAHIAKJTDCU-OLZOCXBDSA-N
XLogP-0.25
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72858532
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72913758
1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine
CID 77080429
N-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 72868031
(4aR*,7aS*)-1-isobutyl-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72926678
3-(5-Propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 58203821
4-[1,5-Di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
CID 176773605
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
CID 43703331
1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
CID 55108278
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61004332
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 61004554
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62119355

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 72853562) is (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)CN1CCN(Cc2nncn2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is MHYQAHIAKJTDCU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-11(2)6-18-4-5-19(7-14-16-15-10-17(14)3)13-9-22(20,21)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 327.45 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(2-methylpropyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 72853562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).