N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide

C13H23N5O2S — CID 122562432

IUPACN-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide
SMILESCOCCCn1cnnc1C(C)NC(=O)N1CCSCC1
InChIInChI=1S/C13H23N5O2S/c1-11(15-13(19)17-5-8-21-9-6-17)12-16-14-10-18(12)4-3-7-20-2/h10-11H,3-9H2,1-2H3,(H,15,19)
InChIKeyHAXHBBOUKSSWNM-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.13
Rot. Bonds6

About N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide

N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide (PubChem CID 122562432) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide
PubChem CID122562432
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC NameN-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide
SMILESCOCCCn1cnnc1C(C)NC(=O)N1CCSCC1
InChIInChI=1S/C13H23N5O2S/c1-11(15-13(19)17-5-8-21-9-6-17)12-16-14-10-18(12)4-3-7-20-2/h10-11H,3-9H2,1-2H3,(H,15,19)
InChIKeyHAXHBBOUKSSWNM-UHFFFAOYSA-N
XLogP1.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-N-[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]piperidine-1-carboxamide
CID 125436477
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 122565794
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiomorpholine-4-carboxamide
CID 94119922
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 126433181
N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 97454387
1-cyclopropyl-N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172665681
3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 125437887
1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 72899413
N-[3-[[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]carbamoylamino]-4-methylphenyl]acetamide
CID 97433614
1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 97444438
N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 97192390
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-5-pyridin-2-ylpyrazolidine-3-carboxamide
CID 134127942

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide (CID 122562432) is N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide is COCCCn1cnnc1C(C)NC(=O)N1CCSCC1.
What is the InChIKey of N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide?
The InChIKey is HAXHBBOUKSSWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-11(15-13(19)17-5-8-21-9-6-17)12-16-14-10-18(12)4-3-7-20-2/h10-11H,3-9H2,1-2H3,(H,15,19).
What are the key properties of N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide?
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 122562432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).