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

C14H17N5O — CID 17469528

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C14H17N5O/c1-10-4-6-11(7-5-10)16-14(20)15-9-13-18-17-12-3-2-8-19(12)13/h4-7H,2-3,8-9H2,1H3,(H2,15,16,20)
InChIKeyXSZXQFPQDQYTPJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.85
Rot. Bonds3

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea (PubChem CID 17469528) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
PubChem CID17469528
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C14H17N5O/c1-10-4-6-11(7-5-10)16-14(20)15-9-13-18-17-12-3-2-8-19(12)13/h4-7H,2-3,8-9H2,1H3,(H2,15,16,20)
InChIKeyXSZXQFPQDQYTPJ-UHFFFAOYSA-N
XLogP1.85
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(trifluoromethoxy)phenyl]urea
CID 52950335
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577748
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-(3,4-dichlorophenyl)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71889557
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-(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)-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111020287
1-[3-[(S)-methylsulfinyl]phenyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97214594
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 30093794

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-methylphenyl)urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea (CID 17469528) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2nnc3n2CCC3)cc1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea?
The InChIKey is XSZXQFPQDQYTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-10-4-6-11(7-5-10)16-14(20)15-9-13-18-17-12-3-2-8-19(12)13/h4-7H,2-3,8-9H2,1H3,(H2,15,16,20).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea has a molecular weight of 271.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylphenyl)urea is sourced from PubChem (CID 17469528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).