5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C15H19F3N6O4S — CID 155857055

IUPAC5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCn2nnc(Cn3ccnc3)c2C1
InChIInChI=1S/C13H18N6O2S.C2HF3O2/c20-22(21,11-2-3-11)18-5-1-6-19-13(9-18)12(15-16-19)8-17-7-4-14-10-17;3-2(4,5)1(6)7/h4,7,10-11H,1-3,5-6,8-9H2;(H,6,7)
InChIKeyFKBRQSHHPZQDQZ-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.85
Rot. Bonds4

About 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155857055) has the molecular formula C15H19F3N6O4S and a molecular weight of 436.42 g/mol. Its IUPAC name is 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155857055
Molecular FormulaC15H19F3N6O4S
Molecular Weight436.42 g/mol
Exact Mass436.11
IUPAC Name5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCn2nnc(Cn3ccnc3)c2C1
InChIInChI=1S/C13H18N6O2S.C2HF3O2/c20-22(21,11-2-3-11)18-5-1-6-19-13(9-18)12(15-16-19)8-17-7-4-14-10-17;3-2(4,5)1(6)7/h4,7,10-11H,1-3,5-6,8-9H2;(H,6,7)
InChIKeyFKBRQSHHPZQDQZ-UHFFFAOYSA-N
XLogP0.85
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(Cyclopropylmethyl)-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155838848
N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155838979
N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155842324
5-Ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97413606
5-Cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519613

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155857055) is 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCn2nnc(Cn3ccnc3)c2C1.
What is the InChIKey of 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is FKBRQSHHPZQDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S.C2HF3O2/c20-22(21,11-2-3-11)18-5-1-6-19-13(9-18)12(15-16-19)8-17-7-4-14-10-17;3-2(4,5)1(6)7/h4,7,10-11H,1-3,5-6,8-9H2;(H,6,7).
What are the key properties of 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 436.42 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).