2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide

C12H22N6O2S — CID 63314055

IUPAC2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCCn1c(CN)nnc1SC(C)C(=O)NC(=O)NCC
InChIInChI=1S/C12H22N6O2S/c1-4-6-18-9(7-13)16-17-12(18)21-8(3)10(19)15-11(20)14-5-2/h8H,4-7,13H2,1-3H3,(H2,14,15,19,20)
InChIKeyNFDJMKKYMTXLHO-UHFFFAOYSA-N
MW314.42 g/mol
LogP0.47
Rot. Bonds7

About 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide

2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 63314055) has the molecular formula C12H22N6O2S and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID63314055
Molecular FormulaC12H22N6O2S
Molecular Weight314.42 g/mol
Exact Mass314.15
IUPAC Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCCn1c(CN)nnc1SC(C)C(=O)NC(=O)NCC
InChIInChI=1S/C12H22N6O2S/c1-4-6-18-9(7-13)16-17-12(18)21-8(3)10(19)15-11(20)14-5-2/h8H,4-7,13H2,1-3H3,(H2,14,15,19,20)
InChIKeyNFDJMKKYMTXLHO-UHFFFAOYSA-N
XLogP0.47
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313357
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 60732683
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 63313405
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 63313362
(2S)-N-(ethylcarbamoyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8892466
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 63313363
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 63313317
N-(ethylcarbamoyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 42923555
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63314004
(2R)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 2103428
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 63314055) is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is CCCn1c(CN)nnc1SC(C)C(=O)NC(=O)NCC.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is NFDJMKKYMTXLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2S/c1-4-6-18-9(7-13)16-17-12(18)21-8(3)10(19)15-11(20)14-5-2/h8H,4-7,13H2,1-3H3,(H2,14,15,19,20).
What are the key properties of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 314.42 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 63314055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).