1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one

C14H21N5O3S — CID 97405518

IUPAC1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnn2c1CN(S(=O)(=O)C1CC1)CCC2
InChIInChI=1S/C14H21N5O3S/c20-14-3-1-6-17(14)9-12-13-10-18(23(21,22)11-4-5-11)7-2-8-19(13)16-15-12/h11H,1-10H2
InChIKeyNRBDGQDHVMOGSO-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.10
Rot. Bonds4

About 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one

1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one (PubChem CID 97405518) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
PubChem CID97405518
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnn2c1CN(S(=O)(=O)C1CC1)CCC2
InChIInChI=1S/C14H21N5O3S/c20-14-3-1-6-17(14)9-12-13-10-18(23(21,22)11-4-5-11)7-2-8-19(13)16-15-12/h11H,1-10H2
InChIKeyNRBDGQDHVMOGSO-UHFFFAOYSA-N
XLogP0.10
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one (CID 97405518) is 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one is O=C1CCCN1Cc1nnn2c1CN(S(=O)(=O)C1CC1)CCC2.
What is the InChIKey of 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The InChIKey is NRBDGQDHVMOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c20-14-3-1-6-17(14)9-12-13-10-18(23(21,22)11-4-5-11)7-2-8-19(13)16-15-12/h11H,1-10H2.
What are the key properties of 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one has a molecular weight of 339.42 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 97405518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).