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

C14H23N5O2S — CID 72897473

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-[(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(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C14H23N5O2S/c1-10-15-14(17-16-10)7-19-5-4-18(6-11-2-3-11)12-8-22(20,21)9-13(12)19/h11-13H,2-9H2,1H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyVCMSONLUSNHBTR-OLZOCXBDSA-N
MW325.44 g/mol
LogP-0.19
Rot. Bonds4

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

(4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 72897473) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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(4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 CID72897473
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(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(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C14H23N5O2S/c1-10-15-14(17-16-10)7-19-5-4-18(6-11-2-3-11)12-8-22(20,21)9-13(12)19/h11-13H,2-9H2,1H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyVCMSONLUSNHBTR-OLZOCXBDSA-N
XLogP-0.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 72897473) is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 VCMSONLUSNHBTR-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-10-15-14(17-16-10)7-19-5-4-18(6-11-2-3-11)12-8-22(20,21)9-13(12)19/h11-13H,2-9H2,1H3,(H,15,16,17)/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 325.44 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(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 72897473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).