N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine

C11H20N4S — CID 43748042

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC(C)c1nnc2n1CCC2
InChIInChI=1S/C11H20N4S/c1-9(12-6-4-8-16-2)11-14-13-10-5-3-7-15(10)11/h9,12H,3-8H2,1-2H3
InChIKeyTTYSMRRXTFOOHB-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.63
Rot. Bonds6

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 43748042) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID43748042
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC(C)c1nnc2n1CCC2
InChIInChI=1S/C11H20N4S/c1-9(12-6-4-8-16-2)11-14-13-10-5-3-7-15(10)11/h9,12H,3-8H2,1-2H3
InChIKeyTTYSMRRXTFOOHB-UHFFFAOYSA-N
XLogP1.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43748039
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentan-3-amine
CID 43748148
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43791525
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]hexan-2-amine
CID 43791499
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-difluoropropan-2-amine
CID 102869005
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
2-(butan-2-ylamino)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]acetamide
CID 54925341
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-propylpyrazol-3-yl)methyl]ethanamine
CID 114555436
1-cyclopropyl-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
CID 43748151
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43433211

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine (CID 43748042) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine is CSCCCNC(C)c1nnc2n1CCC2.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is TTYSMRRXTFOOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9(12-6-4-8-16-2)11-14-13-10-5-3-7-15(10)11/h9,12H,3-8H2,1-2H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 240.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 43748042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).