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

C22H25N5O2 — CID 3974066

IUPAC1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H25N5O2/c1-29-19-12-8-11-18(15-19)27(22(28)23-17-9-4-2-5-10-17)16-21-25-24-20-13-6-3-7-14-26(20)21/h2,4-5,8-12,15H,3,6-7,13-14,16H2,1H3,(H,23,28)
InChIKeyGMUUSBYMCHNTCI-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.25
Rot. Bonds5

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

1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 3974066) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID3974066
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H25N5O2/c1-29-19-12-8-11-18(15-19)27(22(28)23-17-9-4-2-5-10-17)16-21-25-24-20-13-6-3-7-14-26(20)21/h2,4-5,8-12,15H,3,6-7,13-14,16H2,1H3,(H,23,28)
InChIKeyGMUUSBYMCHNTCI-UHFFFAOYSA-N
XLogP4.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(3-methoxyphenyl)-1-phenyl-urea
CID 44455033
3-methoxy-N-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)aniline
CID 2386043
2-[5-[(4-Fluoro-phenylamino)-methyl]-4-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650953
N-(3-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 1455276
1-(4-ethoxyphenyl)-3-(3-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 1511958
2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2959029
N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877505
N-(4-methoxyphenyl)-N'-phenyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 978928
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-9-methoxy-4-methyl-1-phenyl-
CID 3041417
3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 2373597
2-(5-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 6495456
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177804

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 3974066) is 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is GMUUSBYMCHNTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-29-19-12-8-11-18(15-19)27(22(28)23-17-9-4-2-5-10-17)16-21-25-24-20-13-6-3-7-14-26(20)21/h2,4-5,8-12,15H,3,6-7,13-14,16H2,1H3,(H,23,28).
What are the key properties of 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 391.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 3974066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).