1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea

C21H29N5O2 — CID 91922741

IUPAC1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-15-3-5-16(6-4-15)13-22-20(27)24(2)18-9-10-19-23-26(14-17-7-8-17)21(28)25(19)12-11-18/h3-6,17-18H,7-14H2,1-2H3,(H,22,27)
InChIKeyFIEVKNUGJUQEHE-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.31
Rot. Bonds5

About 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea

1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea (PubChem CID 91922741) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea
PubChem CID91922741
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-15-3-5-16(6-4-15)13-22-20(27)24(2)18-9-10-19-23-26(14-17-7-8-17)21(28)25(19)12-11-18/h3-6,17-18H,7-14H2,1-2H3,(H,22,27)
InChIKeyFIEVKNUGJUQEHE-UHFFFAOYSA-N
XLogP2.31
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91910794
(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 99728167
1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea
CID 167924547
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 91922692
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
1-cyclohexyl-1-methyl-3-[(3-methylphenyl)methyl]urea
CID 108898085
N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
CID 75386049
1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 108892852
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 91922694
2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea (CID 91922741) is 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)cc1.
What is the InChIKey of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
The InChIKey is FIEVKNUGJUQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-3-5-16(6-4-15)13-22-20(27)24(2)18-9-10-19-23-26(14-17-7-8-17)21(28)25(19)12-11-18/h3-6,17-18H,7-14H2,1-2H3,(H,22,27).
What are the key properties of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea has a molecular weight of 383.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 91922741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).