7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C15H18N6S — CID 97467126

IUPAC7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1ncn(Cc2cnc3n2CCN(Cc2ccsc2)CC3)n1
InChIInChI=1S/C15H18N6S/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20/h2,6-7,10-12H,1,3-5,8-9H2
InChIKeyBXLUMLLPFUIASC-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.64
Rot. Bonds4

About 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467126) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467126
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1ncn(Cc2cnc3n2CCN(Cc2ccsc2)CC3)n1
InChIInChI=1S/C15H18N6S/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20/h2,6-7,10-12H,1,3-5,8-9H2
InChIKeyBXLUMLLPFUIASC-UHFFFAOYSA-N
XLogP1.64
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467126) is 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is c1ncn(Cc2cnc3n2CCN(Cc2ccsc2)CC3)n1.
What is the InChIKey of 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is BXLUMLLPFUIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20/h2,6-7,10-12H,1,3-5,8-9H2.
What are the key properties of 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 314.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).