1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea

C27H24N10O — CID 169041928

IUPAC1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCc2nc(C)nn2-c2ccc3cccnc3c2)n(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C27H24N10O/c1-17-32-25(36(34-17)21-9-7-19-5-3-11-28-23(19)13-21)15-30-27(38)31-16-26-33-18(2)35-37(26)22-10-8-20-6-4-12-29-24(20)14-22/h3-14H,15-16H2,1-2H3,(H2,30,31,38)
InChIKeyUOBGDSXVQRDFKH-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.56
Rot. Bonds6

About 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea

1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 169041928) has the molecular formula C27H24N10O and a molecular weight of 504.56 g/mol. Its IUPAC name is 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID169041928
Molecular FormulaC27H24N10O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCc2nc(C)nn2-c2ccc3cccnc3c2)n(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C27H24N10O/c1-17-32-25(36(34-17)21-9-7-19-5-3-11-28-23(19)13-21)15-30-27(38)31-16-26-33-18(2)35-37(26)22-10-8-20-6-4-12-29-24(20)14-22/h3-14H,15-16H2,1-2H3,(H2,30,31,38)
InChIKeyUOBGDSXVQRDFKH-UHFFFAOYSA-N
XLogP3.56
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea
CID 169041913
1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
CID 163889727
1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 170231246
1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
CID 169041918
7-(3-methyl-1,2,4-triazol-1-yl)quinoline
CID 166607595
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
ethyl 3-methyl-2-quinolin-7-ylbutanoate
CID 81224996
(7-oxo-6-quinolin-7-yl-4,6-diazaspiro[2.4]hept-4-en-5-yl)methylazanium
CID 169041883
5-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-1-quinolin-6-yltriazole-4-carboxamide
CID 75462818
2-quinolin-7-ylacetic acid
CID 18675903
N-(2-aminoethyl)quinoline-7-carboxamide
CID 142187430
N-[[2-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 46987299

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea (CID 169041928) is 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea is Cc1nc(CNC(=O)NCc2nc(C)nn2-c2ccc3cccnc3c2)n(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is UOBGDSXVQRDFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N10O/c1-17-32-25(36(34-17)21-9-7-19-5-3-11-28-23(19)13-21)15-30-27(38)31-16-26-33-18(2)35-37(26)22-10-8-20-6-4-12-29-24(20)14-22/h3-14H,15-16H2,1-2H3,(H2,30,31,38).
What are the key properties of 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 504.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 169041928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).