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

C14H25N5O2S — CID 72893402

IUPAC(4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1nc(CN2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C14H25N5O2S/c1-10(2)6-18-4-5-19(7-14-15-11(3)16-17-14)13-9-22(20,21)8-12(13)18/h10,12-13H,4-9H2,1-3H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyVWWPWOGPOPDMRS-OLZOCXBDSA-N
MW327.45 g/mol
LogP0.05
Rot. Bonds4

About (4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 72893402) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID72893402
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name(4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1nc(CN2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C14H25N5O2S/c1-10(2)6-18-4-5-19(7-14-15-11(3)16-17-14)13-9-22(20,21)8-12(13)18/h10,12-13H,4-9H2,1-3H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyVWWPWOGPOPDMRS-OLZOCXBDSA-N
XLogP0.05
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72897473
(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
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 50957446
(4aR*,7aS*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72904801
(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
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 50971278
(1,1-dioxidotetrahydro-3-thienyl)[2-(3-isobutyl-1H-1,2,4-triazol-5-yl)ethyl]methylamine
CID 50972880
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61276918
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61278117
3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
CID 61338136
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61338147
1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine
CID 61338531

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 72893402) is (4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-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-[(5-methyl-1H-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1nc(CN2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of (4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is VWWPWOGPOPDMRS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-10(2)6-18-4-5-19(7-14-15-11(3)16-17-14)13-9-22(20,21)8-12(13)18/h10,12-13H,4-9H2,1-3H3,(H,15,16,17)/t12-,13+/m1/s1.
What are the key properties of (4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-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-[(5-methyl-1H-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 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(2-methylpropyl)-1-[(5-methyl-1H-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 72893402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).