1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea

C16H19N7OS — CID 46986656

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)(C)c1nnc(NC(=O)NCc2ccc(-n3cncn3)cc2)s1
InChIInChI=1S/C16H19N7OS/c1-16(2,3)13-21-22-15(25-13)20-14(24)18-8-11-4-6-12(7-5-11)23-10-17-9-19-23/h4-7,9-10H,8H2,1-3H3,(H2,18,20,22,24)
InChIKeyDYOSHAFBEYGWKX-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.74
Rot. Bonds4

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 46986656) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID46986656
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)(C)c1nnc(NC(=O)NCc2ccc(-n3cncn3)cc2)s1
InChIInChI=1S/C16H19N7OS/c1-16(2,3)13-21-22-15(25-13)20-14(24)18-8-11-4-6-12(7-5-11)23-10-17-9-19-23/h4-7,9-10H,8H2,1-3H3,(H2,18,20,22,24)
InChIKeyDYOSHAFBEYGWKX-UHFFFAOYSA-N
XLogP2.74
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea with MolForge

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Related Compounds

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CID 167764922
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1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 55819530
1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 46986656) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is CC(C)(C)c1nnc(NC(=O)NCc2ccc(-n3cncn3)cc2)s1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is DYOSHAFBEYGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-16(2,3)13-21-22-15(25-13)20-14(24)18-8-11-4-6-12(7-5-11)23-10-17-9-19-23/h4-7,9-10H,8H2,1-3H3,(H2,18,20,22,24).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 357.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 46986656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).