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

C15H19N9O — CID 72875099

IUPAC1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCCn1cnnc1CCNC(=O)Nc1ccc(-n2nnnc2C)cc1
InChIInChI=1S/C15H19N9O/c1-3-23-10-17-20-14(23)8-9-16-15(25)18-12-4-6-13(7-5-12)24-11(2)19-21-22-24/h4-7,10H,3,8-9H2,1-2H3,(H2,16,18,25)
InChIKeyRHJYLJLZFDQCBJ-UHFFFAOYSA-N
MW341.38 g/mol
LogP0.95
Rot. Bonds6

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

1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea (PubChem CID 72875099) has the molecular formula C15H19N9O and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
PubChem CID72875099
Molecular FormulaC15H19N9O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCCn1cnnc1CCNC(=O)Nc1ccc(-n2nnnc2C)cc1
InChIInChI=1S/C15H19N9O/c1-3-23-10-17-20-14(23)8-9-16-15(25)18-12-4-6-13(7-5-12)24-11(2)19-21-22-24/h4-7,10H,3,8-9H2,1-2H3,(H2,16,18,25)
InChIKeyRHJYLJLZFDQCBJ-UHFFFAOYSA-N
XLogP0.95
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea (CID 72875099) is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea is CCn1cnnc1CCNC(=O)Nc1ccc(-n2nnnc2C)cc1.
What is the InChIKey of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
The InChIKey is RHJYLJLZFDQCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N9O/c1-3-23-10-17-20-14(23)8-9-16-15(25)18-12-4-6-13(7-5-12)24-11(2)19-21-22-24/h4-7,10H,3,8-9H2,1-2H3,(H2,16,18,25).
What are the key properties of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea has a molecular weight of 341.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 72875099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).