5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H19F3N8O2S — CID 55493470

IUPAC5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)CC3C(F)(F)F)n2N)n1
InChIInChI=1S/C19H19F3N8O2S/c1-10-7-11(2)30(27-10)17-25-26-18(29(17)23)33-9-16(32)28-13-6-4-3-5-12(13)24-15(31)8-14(28)19(20,21)22/h3-7,14H,8-9,23H2,1-2H3,(H,24,31)
InChIKeyKBRDNYJZBSZJJB-UHFFFAOYSA-N
MW480.48 g/mol
LogP2.19
Rot. Bonds4

About 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 55493470) has the molecular formula C19H19F3N8O2S and a molecular weight of 480.48 g/mol. Its IUPAC name is 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID55493470
Molecular FormulaC19H19F3N8O2S
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)CC3C(F)(F)F)n2N)n1
InChIInChI=1S/C19H19F3N8O2S/c1-10-7-11(2)30(27-10)17-25-26-18(29(17)23)33-9-16(32)28-13-6-4-3-5-12(13)24-15(31)8-14(28)19(20,21)22/h3-7,14H,8-9,23H2,1-2H3,(H,24,31)
InChIKeyKBRDNYJZBSZJJB-UHFFFAOYSA-N
XLogP2.19
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 55493470) is 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1cc(C)n(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)CC3C(F)(F)F)n2N)n1.
What is the InChIKey of 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is KBRDNYJZBSZJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N8O2S/c1-10-7-11(2)30(27-10)17-25-26-18(29(17)23)33-9-16(32)28-13-6-4-3-5-12(13)24-15(31)8-14(28)19(20,21)22/h3-7,14H,8-9,23H2,1-2H3,(H,24,31).
What are the key properties of 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 480.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 55493470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).