1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C27H25N7O2 — CID 10412837

IUPAC1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3n[nH]c(C)n3)C2=O)c1
InChIInChI=1S/C27H25N7O2/c1-17-9-8-12-20(15-17)29-27(36)31-25-26(35)34(16-23-28-18(2)32-33-23)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,25H,16H2,1-2H3,(H,28,32,33)(H2,29,31,36)
InChIKeyMTWTWSXDRMUYIH-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10412837) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10412837
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3n[nH]c(C)n3)C2=O)c1
InChIInChI=1S/C27H25N7O2/c1-17-9-8-12-20(15-17)29-27(36)31-25-26(35)34(16-23-28-18(2)32-33-23)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,25H,16H2,1-2H3,(H,28,32,33)(H2,29,31,36)
InChIKeyMTWTWSXDRMUYIH-UHFFFAOYSA-N
XLogP3.95
TPSA115.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10412837) is 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3n[nH]c(C)n3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is MTWTWSXDRMUYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-17-9-8-12-20(15-17)29-27(36)31-25-26(35)34(16-23-28-18(2)32-33-23)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,25H,16H2,1-2H3,(H,28,32,33)(H2,29,31,36).
What are the key properties of 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 479.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).