2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C15H22N6O3S — CID 91910684

IUPAC2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCCn1cc(S(=O)(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)cn1
InChIInChI=1S/C15H22N6O3S/c1-2-18-11-13(9-16-18)25(23,24)19-6-5-14-17-21(10-12-3-4-12)15(22)20(14)8-7-19/h9,11-12H,2-8,10H2,1H3
InChIKeyIXALXNFWRYGZGU-UHFFFAOYSA-N
MW366.45 g/mol
LogP-0.08
Rot. Bonds5

About 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910684) has the molecular formula C15H22N6O3S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910684
Molecular FormulaC15H22N6O3S
Molecular Weight366.45 g/mol
Exact Mass366.15
IUPAC Name2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCCn1cc(S(=O)(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)cn1
InChIInChI=1S/C15H22N6O3S/c1-2-18-11-13(9-16-18)25(23,24)19-6-5-14-17-21(10-12-3-4-12)15(22)20(14)8-7-19/h9,11-12H,2-8,10H2,1H3
InChIKeyIXALXNFWRYGZGU-UHFFFAOYSA-N
XLogP-0.08
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910684) is 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is CCn1cc(S(=O)(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)cn1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is IXALXNFWRYGZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S/c1-2-18-11-13(9-16-18)25(23,24)19-6-5-14-17-21(10-12-3-4-12)15(22)20(14)8-7-19/h9,11-12H,2-8,10H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 366.45 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-(1-ethylpyrazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).