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

C18H23N5O — CID 75378318

IUPAC1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea
SMILESO=C(NCCc1nnc2n1CCC2)NCC1(c2ccccc2)CC1
InChIInChI=1S/C18H23N5O/c24-17(19-11-8-16-22-21-15-7-4-12-23(15)16)20-13-18(9-10-18)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H2,19,20,24)
InChIKeyNBKBBZNMJMKUFN-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.80
Rot. Bonds6

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

1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea (PubChem CID 75378318) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea
PubChem CID75378318
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea
SMILESO=C(NCCc1nnc2n1CCC2)NCC1(c2ccccc2)CC1
InChIInChI=1S/C18H23N5O/c24-17(19-11-8-16-22-21-15-7-4-12-23(15)16)20-13-18(9-10-18)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H2,19,20,24)
InChIKeyNBKBBZNMJMKUFN-UHFFFAOYSA-N
XLogP1.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea?
The IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea (CID 75378318) is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea?
The canonical SMILES for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea is O=C(NCCc1nnc2n1CCC2)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea?
The InChIKey is NBKBBZNMJMKUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c24-17(19-11-8-16-22-21-15-7-4-12-23(15)16)20-13-18(9-10-18)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H2,19,20,24).
What are the key properties of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea?
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea has a molecular weight of 325.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea is sourced from PubChem (CID 75378318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).