1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea

C15H21N7O — CID 51084701

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCC(NC(=O)Nc1cccnc1N1CCCC1)c1nncn1C
InChIInChI=1S/C15H21N7O/c1-11(13-20-17-10-21(13)2)18-15(23)19-12-6-5-7-16-14(12)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,18,19,23)
InChIKeyHYCGRGHVMDJPAJ-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.69
Rot. Bonds4

About 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea (PubChem CID 51084701) has the molecular formula C15H21N7O and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
PubChem CID51084701
Molecular FormulaC15H21N7O
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCC(NC(=O)Nc1cccnc1N1CCCC1)c1nncn1C
InChIInChI=1S/C15H21N7O/c1-11(13-20-17-10-21(13)2)18-15(23)19-12-6-5-7-16-14(12)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,18,19,23)
InChIKeyHYCGRGHVMDJPAJ-UHFFFAOYSA-N
XLogP1.69
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea (CID 51084701) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea is CC(NC(=O)Nc1cccnc1N1CCCC1)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
The InChIKey is HYCGRGHVMDJPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O/c1-11(13-20-17-10-21(13)2)18-15(23)19-12-6-5-7-16-14(12)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea has a molecular weight of 315.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 51084701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).