1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

C16H27N5O2 — CID 94183719

IUPAC1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESC[C@@H](C1CC1)N(C)C(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C16H27N5O2/c1-12(13-7-8-13)19(2)15(22)17-9-5-11-21-16(23)20-10-4-3-6-14(20)18-21/h12-13H,3-11H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyKKXXEWMNAGCWIM-LBPRGKRZSA-N
MW321.43 g/mol
LogP1.21
Rot. Bonds6

About 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 94183719) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID94183719
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESC[C@@H](C1CC1)N(C)C(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C16H27N5O2/c1-12(13-7-8-13)19(2)15(22)17-9-5-11-21-16(23)20-10-4-3-6-14(20)18-21/h12-13H,3-11H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyKKXXEWMNAGCWIM-LBPRGKRZSA-N
XLogP1.21
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 94183719) is 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is C[C@@H](C1CC1)N(C)C(=O)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is KKXXEWMNAGCWIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12(13-7-8-13)19(2)15(22)17-9-5-11-21-16(23)20-10-4-3-6-14(20)18-21/h12-13H,3-11H2,1-2H3,(H,17,22)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 321.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 94183719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).