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

C14H14F3N5O2 — CID 52950335

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1nnc2n1CCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)24-10-5-3-9(4-6-10)19-13(23)18-8-12-21-20-11-2-1-7-22(11)12/h3-6H,1-2,7-8H2,(H2,18,19,23)
InChIKeyMQZCFKYOKMLAMI-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.44
Rot. Bonds4

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 52950335) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID52950335
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1nnc2n1CCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)24-10-5-3-9(4-6-10)19-13(23)18-8-12-21-20-11-2-1-7-22(11)12/h3-6H,1-2,7-8H2,(H2,18,19,23)
InChIKeyMQZCFKYOKMLAMI-UHFFFAOYSA-N
XLogP2.44
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577748
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 118782849
1-[3-(3,4-dichlorophenyl)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71889557
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[5-(methanesulfonamido)-2-methylphenyl]urea
CID 72852046
1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 97196735
2-[4-(trifluoromethoxy)phenyl]-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 129358054
1-[3-[(S)-methylsulfinyl]phenyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97214594
1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565176

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 52950335) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(NCc1nnc2n1CCC2)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is MQZCFKYOKMLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c15-14(16,17)24-10-5-3-9(4-6-10)19-13(23)18-8-12-21-20-11-2-1-7-22(11)12/h3-6H,1-2,7-8H2,(H2,18,19,23).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 341.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 52950335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).