N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine

C13H24N4O2S — CID 50972880

IUPACN-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)Cc1nc(CCN(C)C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C13H24N4O2S/c1-10(2)8-13-14-12(15-16-13)4-6-17(3)11-5-7-20(18,19)9-11/h10-11H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyPKVHWVSZMPUCOD-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.66
Rot. Bonds6

About N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine

N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 50972880) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID50972880
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC NameN-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)Cc1nc(CCN(C)C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C13H24N4O2S/c1-10(2)8-13-14-12(15-16-13)4-6-17(3)11-5-7-20(18,19)9-11/h10-11H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyPKVHWVSZMPUCOD-UHFFFAOYSA-N
XLogP0.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72897473
(3S,4S)-3-(3-Cyclopropyl-1H-1,2,4-triazol-5-YL)-4-(fluoromethyl)tetrahydro-1H-pyrrol-1-YL isopropyl sulfone
CID 137903865
(3S,4S)-3-(3-Cyclopropyl-1H-1,2,4-triazol-5-YL)-4-(fluoromethyl)tetrahydro-1H-pyrrol-1-YL ethyl sulfone
CID 137903967
N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(5-isobutyl-4H-1,2,4-triazol-3-yl)urea
CID 45246400
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 50957446
5-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-3-[2-(cyclopropylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazole
CID 68054612
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445230
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17451269
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25948939
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25948940
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41987094
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41987095

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine (CID 50972880) is N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine is CC(C)Cc1nc(CCN(C)C2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is PKVHWVSZMPUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-10(2)8-13-14-12(15-16-13)4-6-17(3)11-5-7-20(18,19)9-11/h10-11H,4-9H2,1-3H3,(H,14,15,16).
What are the key properties of N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 300.43 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 50972880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).