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

C18H23N7O — CID 118782849

IUPAC1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESCCc1nc2cc(NC(=O)NCc3nnc4n3CCC4)ccc2n1CC
InChIInChI=1S/C18H23N7O/c1-3-15-21-13-10-12(7-8-14(13)24(15)4-2)20-18(26)19-11-17-23-22-16-6-5-9-25(16)17/h7-8,10H,3-6,9,11H2,1-2H3,(H2,19,20,26)
InChIKeySZOOJMKQSQKVSK-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.48
Rot. Bonds5

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

1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (PubChem CID 118782849) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
PubChem CID118782849
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESCCc1nc2cc(NC(=O)NCc3nnc4n3CCC4)ccc2n1CC
InChIInChI=1S/C18H23N7O/c1-3-15-21-13-10-12(7-8-14(13)24(15)4-2)20-18(26)19-11-17-23-22-16-6-5-9-25(16)17/h7-8,10H,3-6,9,11H2,1-2H3,(H2,19,20,26)
InChIKeySZOOJMKQSQKVSK-UHFFFAOYSA-N
XLogP2.48
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 30094301
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 52950335
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
CID 51116724
N-(1,2-diethylbenzimidazol-5-yl)-1-methylazepane-2-carboxamide
CID 131891899
1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
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-[3-[(S)-methylsulfinyl]phenyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97214594
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[5-(methanesulfonamido)-2-methylphenyl]urea
CID 72852046
4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577748
1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71941289

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The IUPAC name of 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (CID 118782849) is 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.
What is the SMILES notation for 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The canonical SMILES for 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is CCc1nc2cc(NC(=O)NCc3nnc4n3CCC4)ccc2n1CC.
What is the InChIKey of 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The InChIKey is SZOOJMKQSQKVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-3-15-21-13-10-12(7-8-14(13)24(15)4-2)20-18(26)19-11-17-23-22-16-6-5-9-25(16)17/h7-8,10H,3-6,9,11H2,1-2H3,(H2,19,20,26).
What are the key properties of 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea has a molecular weight of 353.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is sourced from PubChem (CID 118782849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).