N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine

C12H23N5O2S — CID 97381617

IUPACN-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine
SMILESCC(C)N(C)Cc1nnc2n1CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H23N5O2S/c1-10(2)15(3)9-12-14-13-11-5-6-16(20(4,18)19)7-8-17(11)12/h10H,5-9H2,1-4H3
InChIKeyIHWNAQATOILEBD-UHFFFAOYSA-N
MW301.42 g/mol
LogP-0.06
Rot. Bonds4

About N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine

N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine (PubChem CID 97381617) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine
PubChem CID97381617
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC NameN-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine
SMILESCC(C)N(C)Cc1nnc2n1CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H23N5O2S/c1-10(2)15(3)9-12-14-13-11-5-6-16(20(4,18)19)7-8-17(11)12/h10H,5-9H2,1-4H3
InChIKeyIHWNAQATOILEBD-UHFFFAOYSA-N
XLogP-0.06
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 51080466
N-[(7-cyclopropylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
CID 97381618
N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
CID 97405574
N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
CID 97416014
N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
CID 110262953
3-cyclopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl propyl sulfone
CID 110197129
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 136578733
N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 155841435
N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
CID 45166203
N-[2-methyl-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 45167514
N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 45167549
7-Cyclobutyl-3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 132332238

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine?
The IUPAC name of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine (CID 97381617) is N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine.
What is the SMILES notation for N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine?
The canonical SMILES for N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine is CC(C)N(C)Cc1nnc2n1CCN(S(C)(=O)=O)CC2.
What is the InChIKey of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine?
The InChIKey is IHWNAQATOILEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-10(2)15(3)9-12-14-13-11-5-6-16(20(4,18)19)7-8-17(11)12/h10H,5-9H2,1-4H3.
What are the key properties of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine?
N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine has a molecular weight of 301.42 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 97381617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).