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

C16H27N5O — CID 95353359

IUPAC1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
SMILESCC(C)[C@@H](NC(=O)NC1CCCCC1)c1nnc2n1CCC2
InChIInChI=1S/C16H27N5O/c1-11(2)14(15-20-19-13-9-6-10-21(13)15)18-16(22)17-12-7-4-3-5-8-12/h11-12,14H,3-10H2,1-2H3,(H2,17,18,22)/t14-/m1/s1
InChIKeyWCZYKGVFYSBIOA-CQSZACIVSA-N
MW305.43 g/mol
LogP2.55
Rot. Bonds4

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

1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea (PubChem CID 95353359) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
PubChem CID95353359
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
SMILESCC(C)[C@@H](NC(=O)NC1CCCCC1)c1nnc2n1CCC2
InChIInChI=1S/C16H27N5O/c1-11(2)14(15-20-19-13-9-6-10-21(13)15)18-16(22)17-12-7-4-3-5-8-12/h11-12,14H,3-10H2,1-2H3,(H2,17,18,22)/t14-/m1/s1
InChIKeyWCZYKGVFYSBIOA-CQSZACIVSA-N
XLogP2.55
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-3-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97211815
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
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
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
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide
CID 97079302
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CID 75473933
(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
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
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
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanamine
CID 43746944
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
(2R)-2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentanamide
CID 103813440

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea (CID 95353359) is 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea is CC(C)[C@@H](NC(=O)NC1CCCCC1)c1nnc2n1CCC2.
What is the InChIKey of 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea?
The InChIKey is WCZYKGVFYSBIOA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H27N5O/c1-11(2)14(15-20-19-13-9-6-10-21(13)15)18-16(22)17-12-7-4-3-5-8-12/h11-12,14H,3-10H2,1-2H3,(H2,17,18,22)/t14-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea?
1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea has a molecular weight of 305.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea is sourced from PubChem (CID 95353359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).