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

C17H27N5O — CID 75378362

IUPAC1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
SMILESO=C(NCCc1nnc2n1CCC2)NC1CC1C1CCCCC1
InChIInChI=1S/C17H27N5O/c23-17(19-14-11-13(14)12-5-2-1-3-6-12)18-9-8-16-21-20-15-7-4-10-22(15)16/h12-14H,1-11H2,(H2,18,19,23)
InChIKeyXMTVWMAVUQGUKA-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.03
Rot. Bonds5

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

1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (PubChem CID 75378362) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
PubChem CID75378362
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
SMILESO=C(NCCc1nnc2n1CCC2)NC1CC1C1CCCCC1
InChIInChI=1S/C17H27N5O/c23-17(19-14-11-13(14)12-5-2-1-3-6-12)18-9-8-16-21-20-15-7-4-10-22(15)16/h12-14H,1-11H2,(H2,18,19,23)
InChIKeyXMTVWMAVUQGUKA-UHFFFAOYSA-N
XLogP2.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,2S)-2-cyclohexylcyclopropyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080648
1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
CID 96540571
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea
CID 71922272
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98792505
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 47137277
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 98775912
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
CID 97048590
1-[(1R,4S)-4-methylcycloheptyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
CID 99824695
(Z)-2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pent-2-enamide
CID 51079892
2-[(2-methylpropan-2-yl)oxy]-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 86800569
(2S,3S,4R)-3,4-dihydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-2-carboxamide
CID 167848644
2-pyrrolidin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 119839638

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (CID 75378362) is 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is O=C(NCCc1nnc2n1CCC2)NC1CC1C1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The InChIKey is XMTVWMAVUQGUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c23-17(19-14-11-13(14)12-5-2-1-3-6-12)18-9-8-16-21-20-15-7-4-10-22(15)16/h12-14H,1-11H2,(H2,18,19,23).
What are the key properties of 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea has a molecular weight of 317.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is sourced from PubChem (CID 75378362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).