1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea

C16H19N7OS — CID 45229590

IUPAC1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCCn1cnnc1C(C)NC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H19N7OS/c1-3-9-23-10-17-20-13(23)11(2)18-15(24)19-16-22-21-14(25-16)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,22,24)
InChIKeyNIVBBDJMRFCTTL-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.09
Rot. Bonds6

About 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea

1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 45229590) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID45229590
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCCn1cnnc1C(C)NC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H19N7OS/c1-3-9-23-10-17-20-13(23)11(2)18-15(24)19-16-22-21-14(25-16)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,22,24)
InChIKeyNIVBBDJMRFCTTL-UHFFFAOYSA-N
XLogP3.09
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea (CID 45229590) is 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea is CCCn1cnnc1C(C)NC(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is NIVBBDJMRFCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-3-9-23-10-17-20-13(23)11(2)18-15(24)19-16-22-21-14(25-16)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,22,24).
What are the key properties of 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 357.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 45229590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).