3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine

C9H18N4O2S — CID 61338136

IUPAC3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(C)c1n[nH]c(C(N)CCS(C)(=O)=O)n1
InChIInChI=1S/C9H18N4O2S/c1-6(2)8-11-9(13-12-8)7(10)4-5-16(3,14)15/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyGMDOOZLDHCJXSU-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.36
Rot. Bonds5

About 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine

3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 61338136) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID61338136
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(C)c1n[nH]c(C(N)CCS(C)(=O)=O)n1
InChIInChI=1S/C9H18N4O2S/c1-6(2)8-11-9(13-12-8)7(10)4-5-16(3,14)15/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyGMDOOZLDHCJXSU-UHFFFAOYSA-N
XLogP0.36
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 50970837
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 146095484
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
5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole
CID 142566389
ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
CID 177033840
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 50971278
(1,1-dioxidotetrahydro-3-thienyl)[2-(3-isobutyl-1H-1,2,4-triazol-5-yl)ethyl]methylamine
CID 50972880
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61276918
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61278117
3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine
CID 61278526

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine (CID 61338136) is 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine is CC(C)c1n[nH]c(C(N)CCS(C)(=O)=O)n1.
What is the InChIKey of 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is GMDOOZLDHCJXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-6(2)8-11-9(13-12-8)7(10)4-5-16(3,14)15/h6-7H,4-5,10H2,1-3H3,(H,11,12,13).
What are the key properties of 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 246.34 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 61338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).