1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea

C14H23N5O — CID 98790776

IUPAC1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea
SMILESCC(C)[C@H](NC(=O)N[C@@H]1C[C@@H]1C)c1nnc2n1CCC2
InChIInChI=1S/C14H23N5O/c1-8(2)12(16-14(20)15-10-7-9(10)3)13-18-17-11-5-4-6-19(11)13/h8-10,12H,4-7H2,1-3H3,(H2,15,16,20)/t9-,10+,12-/m0/s1
InChIKeyYUAGPGTYDTXJPV-UMNHJUIQSA-N
MW277.37 g/mol
LogP1.63
Rot. Bonds4

About 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea

1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea (PubChem CID 98790776) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea
PubChem CID98790776
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea
SMILESCC(C)[C@H](NC(=O)N[C@@H]1C[C@@H]1C)c1nnc2n1CCC2
InChIInChI=1S/C14H23N5O/c1-8(2)12(16-14(20)15-10-7-9(10)3)13-18-17-11-5-4-6-19(11)13/h8-10,12H,4-7H2,1-3H3,(H2,15,16,20)/t9-,10+,12-/m0/s1
InChIKeyYUAGPGTYDTXJPV-UMNHJUIQSA-N
XLogP1.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
CID 95353359
1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
CID 99805598
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide
CID 97079302
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 71981454
1-cyclopentyl-3-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97211815
(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide
CID 146100978
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide
CID 95971884
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
CID 97223723
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)propanamide
CID 62637463
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 75463597

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea?
The IUPAC name of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea (CID 98790776) is 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea.
What is the SMILES notation for 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea?
The canonical SMILES for 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea is CC(C)[C@H](NC(=O)N[C@@H]1C[C@@H]1C)c1nnc2n1CCC2.
What is the InChIKey of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea?
The InChIKey is YUAGPGTYDTXJPV-UMNHJUIQSA-N. The full InChI is InChI=1S/C14H23N5O/c1-8(2)12(16-14(20)15-10-7-9(10)3)13-18-17-11-5-4-6-19(11)13/h8-10,12H,4-7H2,1-3H3,(H2,15,16,20)/t9-,10+,12-/m0/s1.
What are the key properties of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea?
1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea has a molecular weight of 277.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea is sourced from PubChem (CID 98790776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).