(3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C9H14N6OS — CID 130357955

IUPAC(3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CNCc2cn[nH]n2)N1
InChIInChI=1S/C9H14N6OS/c16-9-12-6-4-17-7(8(6)13-9)3-10-1-5-2-11-15-14-5/h2,6-8,10H,1,3-4H2,(H,11,14,15)(H2,12,13,16)/t6-,7-,8-/m0/s1
InChIKeyUTUSHDDNMUDICD-FXQIFTODSA-N
MW254.32 g/mol
LogP-0.94
Rot. Bonds4

About (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 130357955) has the molecular formula C9H14N6OS and a molecular weight of 254.32 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID130357955
Molecular FormulaC9H14N6OS
Molecular Weight254.32 g/mol
Exact Mass254.09
IUPAC Name(3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CNCc2cn[nH]n2)N1
InChIInChI=1S/C9H14N6OS/c16-9-12-6-4-17-7(8(6)13-9)3-10-1-5-2-11-15-14-5/h2,6-8,10H,1,3-4H2,(H,11,14,15)(H2,12,13,16)/t6-,7-,8-/m0/s1
InChIKeyUTUSHDDNMUDICD-FXQIFTODSA-N
XLogP-0.94
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 130357955) is (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1N[C@H]2[C@H](CS[C@H]2CNCc2cn[nH]n2)N1.
What is the InChIKey of (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UTUSHDDNMUDICD-FXQIFTODSA-N. The full InChI is InChI=1S/C9H14N6OS/c16-9-12-6-4-17-7(8(6)13-9)3-10-1-5-2-11-15-14-5/h2,6-8,10H,1,3-4H2,(H,11,14,15)(H2,12,13,16)/t6-,7-,8-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 254.32 g/mol, XLogP of -0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 130357955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).