N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide

C22H26N8O2 — CID 97317517

IUPACN-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1nnc2n1CCC2
InChIInChI=1S/C22H26N8O2/c1-12(2)17(20-29-26-16-7-4-10-30(16)20)24-22(32)21(31)23-15-6-3-5-14(11-15)19-25-18(27-28-19)13-8-9-13/h3,5-6,11-13,17H,4,7-10H2,1-2H3,(H,23,31)(H,24,32)(H,25,27,28)/t17-/m0/s1
InChIKeyRBAKEKQHBJIWQN-KRWDZBQOSA-N
MW434.50 g/mol
LogP2.34
Rot. Bonds6

About N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide

N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide (PubChem CID 97317517) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide.

Molecular Properties

Compound NameN-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide
PubChem CID97317517
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC NameN-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1nnc2n1CCC2
InChIInChI=1S/C22H26N8O2/c1-12(2)17(20-29-26-16-7-4-10-30(16)20)24-22(32)21(31)23-15-6-3-5-14(11-15)19-25-18(27-28-19)13-8-9-13/h3,5-6,11-13,17H,4,7-10H2,1-2H3,(H,23,31)(H,24,32)(H,25,27,28)/t17-/m0/s1
InChIKeyRBAKEKQHBJIWQN-KRWDZBQOSA-N
XLogP2.34
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide with MolForge

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Related Compounds

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(2R,6R)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95571034
5-[[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 167925038
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide
CID 119763580
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CID 86882469
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CID 166210867
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119763609
9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988682
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
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CID 34855811

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide?
The IUPAC name of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide (CID 97317517) is N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide.
What is the SMILES notation for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide?
The canonical SMILES for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide is CC(C)[C@H](NC(=O)C(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1nnc2n1CCC2.
What is the InChIKey of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide?
The InChIKey is RBAKEKQHBJIWQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-12(2)17(20-29-26-16-7-4-10-30(16)20)24-22(32)21(31)23-15-6-3-5-14(11-15)19-25-18(27-28-19)13-8-9-13/h3,5-6,11-13,17H,4,7-10H2,1-2H3,(H,23,31)(H,24,32)(H,25,27,28)/t17-/m0/s1.
What are the key properties of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide?
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide has a molecular weight of 434.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide is sourced from PubChem (CID 97317517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).