1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea

C22H22ClN5O3 — CID 4752643

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)c1nnc2n1CCCCC2
InChIInChI=1S/C22H22ClN5O3/c23-16-6-8-17(9-7-16)24-22(29)28(13-15-5-10-18-19(12-15)31-14-30-18)21-26-25-20-4-2-1-3-11-27(20)21/h5-10,12H,1-4,11,13-14H2,(H,24,29)
InChIKeyRZBJYTPWPUJIGQ-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.63
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea (PubChem CID 4752643) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
PubChem CID4752643
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)c1nnc2n1CCCCC2
InChIInChI=1S/C22H22ClN5O3/c23-16-6-8-17(9-7-16)24-22(29)28(13-15-5-10-18-19(12-15)31-14-30-18)21-26-25-20-4-2-1-3-11-27(20)21/h5-10,12H,1-4,11,13-14H2,(H,24,29)
InChIKeyRZBJYTPWPUJIGQ-UHFFFAOYSA-N
XLogP4.63
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4751337
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42724357
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 1205150
3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 47015276
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752702
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 91906318
3-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone
CID 5230530
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
CID 16574876
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
CID 50945546

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea (CID 4752643) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea is O=C(Nc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)c1nnc2n1CCCCC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
The InChIKey is RZBJYTPWPUJIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c23-16-6-8-17(9-7-16)24-22(29)28(13-15-5-10-18-19(12-15)31-14-30-18)21-26-25-20-4-2-1-3-11-27(20)21/h5-10,12H,1-4,11,13-14H2,(H,24,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea has a molecular weight of 439.90 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea is sourced from PubChem (CID 4752643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).