1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea

C12H17N7O — CID 30956844

IUPAC1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea
SMILESCCCc1nc(NC(=O)N(C)Cc2cnccn2)n[nH]1
InChIInChI=1S/C12H17N7O/c1-3-4-10-15-11(18-17-10)16-12(20)19(2)8-9-7-13-5-6-14-9/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17,18,20)
InChIKeyCIMJKRCGCIVMHN-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.21
Rot. Bonds5

About 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea

1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea (PubChem CID 30956844) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea
PubChem CID30956844
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea
SMILESCCCc1nc(NC(=O)N(C)Cc2cnccn2)n[nH]1
InChIInChI=1S/C12H17N7O/c1-3-4-10-15-11(18-17-10)16-12(20)19(2)8-9-7-13-5-6-14-9/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17,18,20)
InChIKeyCIMJKRCGCIVMHN-UHFFFAOYSA-N
XLogP1.21
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea?
The IUPAC name of 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea (CID 30956844) is 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea is CCCc1nc(NC(=O)N(C)Cc2cnccn2)n[nH]1.
What is the InChIKey of 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea?
The InChIKey is CIMJKRCGCIVMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O/c1-3-4-10-15-11(18-17-10)16-12(20)19(2)8-9-7-13-5-6-14-9/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17,18,20).
What are the key properties of 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea?
1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea has a molecular weight of 275.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)-1-(pyrazin-2-ylmethyl)urea is sourced from PubChem (CID 30956844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).