1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

C18H25N5O — CID 70714815

IUPAC1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1ccccc1N1CCCN(C(=O)CCc2nncn2C)CC1
InChIInChI=1S/C18H25N5O/c1-15-6-3-4-7-16(15)22-10-5-11-23(13-12-22)18(24)9-8-17-20-19-14-21(17)2/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyAIDBWRXDSZGMEZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.80
Rot. Bonds4

About 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 70714815) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID70714815
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1ccccc1N1CCCN(C(=O)CCc2nncn2C)CC1
InChIInChI=1S/C18H25N5O/c1-15-6-3-4-7-16(15)22-10-5-11-23(13-12-22)18(24)9-8-17-20-19-14-21(17)2/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyAIDBWRXDSZGMEZ-UHFFFAOYSA-N
XLogP1.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 70714815) is 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is Cc1ccccc1N1CCCN(C(=O)CCc2nncn2C)CC1.
What is the InChIKey of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is AIDBWRXDSZGMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-15-6-3-4-7-16(15)22-10-5-11-23(13-12-22)18(24)9-8-17-20-19-14-21(17)2/h3-4,6-7,14H,5,8-13H2,1-2H3.
What are the key properties of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 70714815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).