1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea

C17H29N5O2 — CID 124776697

IUPAC1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCC(CC)[C@@H]1C[C@H](NC(=O)N[C@H]2CCCn3ncnc32)CCO1
InChIInChI=1S/C17H29N5O2/c1-3-12(4-2)15-10-13(7-9-24-15)20-17(23)21-14-6-5-8-22-16(14)18-11-19-22/h11-15H,3-10H2,1-2H3,(H2,20,21,23)/t13-,14+,15+/m1/s1
InChIKeyOTZBPEQZFQYRBM-ILXRZTDVSA-N
MW335.45 g/mol
LogP2.40
Rot. Bonds5

About 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea

1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (PubChem CID 124776697) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
PubChem CID124776697
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCC(CC)[C@@H]1C[C@H](NC(=O)N[C@H]2CCCn3ncnc32)CCO1
InChIInChI=1S/C17H29N5O2/c1-3-12(4-2)15-10-13(7-9-24-15)20-17(23)21-14-6-5-8-22-16(14)18-11-19-22/h11-15H,3-10H2,1-2H3,(H2,20,21,23)/t13-,14+,15+/m1/s1
InChIKeyOTZBPEQZFQYRBM-ILXRZTDVSA-N
XLogP2.40
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea with MolForge

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Related Compounds

1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 111969612
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-pentan-3-yloxan-4-yl)urea
CID 75499262
N-[(2R,4S)-2-pentan-3-yloxan-4-yl]pyridine-4-carboxamide
CID 99781873
(3S)-3-methoxy-N-[(2S,4S)-2-pentan-3-yloxan-4-yl]piperidine-1-carboxamide
CID 124615845
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 115876715
2,2,3,3-tetramethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)cyclopropane-1-carboxamide
CID 127433298
1-(2-methyl-1-phenylmethoxypropan-2-yl)-3-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 124844930
1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea
CID 97260481
1-(2,5-difluorophenyl)-3-[(2S,4S)-2-pentan-3-yloxan-4-yl]urea
CID 97260483
1-(2,5-difluorophenyl)-3-[(2R,4R)-2-pentan-3-yloxan-4-yl]urea
CID 97260482
2-[ethyl-[3-[(2-pentan-3-yloxan-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009364

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The IUPAC name of 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (CID 124776697) is 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.
What is the SMILES notation for 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is CCC(CC)[C@@H]1C[C@H](NC(=O)N[C@H]2CCCn3ncnc32)CCO1.
What is the InChIKey of 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The InChIKey is OTZBPEQZFQYRBM-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-3-12(4-2)15-10-13(7-9-24-15)20-17(23)21-14-6-5-8-22-16(14)18-11-19-22/h11-15H,3-10H2,1-2H3,(H2,20,21,23)/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea has a molecular weight of 335.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-pentan-3-yloxan-4-yl]-3-[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is sourced from PubChem (CID 124776697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).