1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

C15H16N6O2 — CID 49287329

IUPAC1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESCOc1ccc(C#N)cc1NC(=O)NCc1nnc2n1CCC2
InChIInChI=1S/C15H16N6O2/c1-23-12-5-4-10(8-16)7-11(12)18-15(22)17-9-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,9H2,1H3,(H2,17,18,22)
InChIKeyQALMIVPUZWUGOY-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.43
Rot. Bonds4

About 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (PubChem CID 49287329) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
PubChem CID49287329
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESCOc1ccc(C#N)cc1NC(=O)NCc1nnc2n1CCC2
InChIInChI=1S/C15H16N6O2/c1-23-12-5-4-10(8-16)7-11(12)18-15(22)17-9-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,9H2,1H3,(H2,17,18,22)
InChIKeyQALMIVPUZWUGOY-UHFFFAOYSA-N
XLogP1.43
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
CID 133466059
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile
CID 107077422
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[5-(methanesulfonamido)-2-methylphenyl]urea
CID 72852046
1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methoxy-2-phenylacetamide
CID 71941313
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117954
N-(5-cyano-2-methoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 49286927
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111202735
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
CID 51116724

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The IUPAC name of 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (CID 49287329) is 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.
What is the SMILES notation for 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The canonical SMILES for 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is COc1ccc(C#N)cc1NC(=O)NCc1nnc2n1CCC2.
What is the InChIKey of 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The InChIKey is QALMIVPUZWUGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-23-12-5-4-10(8-16)7-11(12)18-15(22)17-9-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,9H2,1H3,(H2,17,18,22).
What are the key properties of 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea has a molecular weight of 312.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is sourced from PubChem (CID 49287329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).