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

C18H22N6O — CID 96537541

IUPAC1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H22N6O/c1-3-16-22-17-15(8-5-9-24(17)23-16)21-18(25)20-12(2)14-7-4-6-13(10-14)11-19/h4,6-7,10,12,15H,3,5,8-9H2,1-2H3,(H2,20,21,25)/t12-,15+/m1/s1
InChIKeyRSWJXTATLMTOMR-DOMZBBRYSA-N
MW338.42 g/mol
LogP2.61
Rot. Bonds4

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

1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (PubChem CID 96537541) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
PubChem CID96537541
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H22N6O/c1-3-16-22-17-15(8-5-9-24(17)23-16)21-18(25)20-12(2)14-7-4-6-13(10-14)11-19/h4,6-7,10,12,15H,3,5,8-9H2,1-2H3,(H2,20,21,25)/t12-,15+/m1/s1
InChIKeyRSWJXTATLMTOMR-DOMZBBRYSA-N
XLogP2.61
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(3-propan-2-ylphenoxy)propanamide
CID 96537661
1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 97054284
1-[(1R)-1-(3-cyanophenyl)ethyl]-3-(1-cyclopentylpiperidin-4-yl)urea
CID 97088779
1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 97054229
1-(1,3-benzothiazol-2-yl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 71856187
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 84596923
2-(4-aminophenyl)-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)acetamide;dihydrochloride
CID 119900239
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 97050961
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119900263
N-[3-[(1S)-1-[[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]ethyl]phenyl]acetamide
CID 97102372
1-[(8R)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 97054067

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (CID 96537541) is 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](C)c1cccc(C#N)c1.
What is the InChIKey of 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The InChIKey is RSWJXTATLMTOMR-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-3-16-22-17-15(8-5-9-24(17)23-16)21-18(25)20-12(2)14-7-4-6-13(10-14)11-19/h4,6-7,10,12,15H,3,5,8-9H2,1-2H3,(H2,20,21,25)/t12-,15+/m1/s1.
What are the key properties of 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea has a molecular weight of 338.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is sourced from PubChem (CID 96537541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).