3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate

C10H17N4O2S- — CID 144515281

IUPAC3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
SMILESCOCc1cn(CCCNC(=O)CC[S-])nn1
InChIInChI=1S/C10H18N4O2S/c1-16-8-9-7-14(13-12-9)5-2-4-11-10(15)3-6-17/h7,17H,2-6,8H2,1H3,(H,11,15)/p-1
InChIKeyYCOJXKMSOAYCFC-UHFFFAOYSA-M
MW257.34 g/mol
LogP-0.13
Rot. Bonds8

About 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate

3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate (PubChem CID 144515281) has the molecular formula C10H17N4O2S- and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate.

Molecular Properties

Compound Name3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
PubChem CID144515281
Molecular FormulaC10H17N4O2S-
Molecular Weight257.34 g/mol
Exact Mass257.11
IUPAC Name3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
SMILESCOCc1cn(CCCNC(=O)CC[S-])nn1
InChIInChI=1S/C10H18N4O2S/c1-16-8-9-7-14(13-12-9)5-2-4-11-10(15)3-6-17/h7,17H,2-6,8H2,1H3,(H,11,15)/p-1
InChIKeyYCOJXKMSOAYCFC-UHFFFAOYSA-M
XLogP-0.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
ethane;N-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]-2-methylsulfanylacetamide;pentane
CID 144515294
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
CID 153389003
N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole
CID 158552228
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
acetaldehyde;5-[[1-amino-6-[5-[4-(methoxymethyl)triazol-1-yl]pentanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(2-aminopropan-2-ylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide;ethane
CID 144543518
N-[2-[1-(3-aminopropyl)triazol-4-yl]ethyl]propanamide;ethane
CID 163400080
3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
CID 170144500
N-benzyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055260
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate?
The IUPAC name of 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate (CID 144515281) is 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate.
What is the SMILES notation for 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate?
The canonical SMILES for 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate is COCc1cn(CCCNC(=O)CC[S-])nn1.
What is the InChIKey of 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate?
The InChIKey is YCOJXKMSOAYCFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N4O2S/c1-16-8-9-7-14(13-12-9)5-2-4-11-10(15)3-6-17/h7,17H,2-6,8H2,1H3,(H,11,15)/p-1.
What are the key properties of 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate?
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate has a molecular weight of 257.34 g/mol, XLogP of -0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate is sourced from PubChem (CID 144515281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).