4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione

C20H27N9S — CID 98337050

IUPAC4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(C34C[C@H]5C[C@H](C3)CC(n3nnc(C)n3)(C5)C4)n[nH]c2=S)c1C
InChIInChI=1S/C20H27N9S/c1-4-27-12(2)16(10-21-27)28-17(23-24-18(28)30)19-6-14-5-15(7-19)9-20(8-14,11-19)29-25-13(3)22-26-29/h10,14-15H,4-9,11H2,1-3H3,(H,24,30)/t14-,15-,19?,20?/m1/s1
InChIKeyVLDXSBXWISHEAJ-SNEKZUEESA-N
MW425.57 g/mol
LogP3.00
Rot. Bonds4

About 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione

4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione (PubChem CID 98337050) has the molecular formula C20H27N9S and a molecular weight of 425.57 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione
PubChem CID98337050
Molecular FormulaC20H27N9S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(C34C[C@H]5C[C@H](C3)CC(n3nnc(C)n3)(C5)C4)n[nH]c2=S)c1C
InChIInChI=1S/C20H27N9S/c1-4-27-12(2)16(10-21-27)28-17(23-24-18(28)30)19-6-14-5-15(7-19)9-20(8-14,11-19)29-25-13(3)22-26-29/h10,14-15H,4-9,11H2,1-3H3,(H,24,30)/t14-,15-,19?,20?/m1/s1
InChIKeyVLDXSBXWISHEAJ-SNEKZUEESA-N
XLogP3.00
TPSA95.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione (CID 98337050) is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(C34C[C@H]5C[C@H](C3)CC(n3nnc(C)n3)(C5)C4)n[nH]c2=S)c1C.
What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VLDXSBXWISHEAJ-SNEKZUEESA-N. The full InChI is InChI=1S/C20H27N9S/c1-4-27-12(2)16(10-21-27)28-17(23-24-18(28)30)19-6-14-5-15(7-19)9-20(8-14,11-19)29-25-13(3)22-26-29/h10,14-15H,4-9,11H2,1-3H3,(H,24,30)/t14-,15-,19?,20?/m1/s1.
What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione?
4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 425.57 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 98337050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).