3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate

C15H19N5O3S2 — CID 71876032

IUPAC3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate
SMILESNC(=O)NC(=O)OCCCSc1nnc(Cc2cccs2)n1C1CC1
InChIInChI=1S/C15H19N5O3S2/c16-13(21)17-15(22)23-6-2-8-25-14-19-18-12(20(14)10-4-5-10)9-11-3-1-7-24-11/h1,3,7,10H,2,4-6,8-9H2,(H3,16,17,21,22)
InChIKeySVFRJQVPGRHNLN-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.55
Rot. Bonds8

About 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate

3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate (PubChem CID 71876032) has the molecular formula C15H19N5O3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate.

Molecular Properties

Compound Name3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate
PubChem CID71876032
Molecular FormulaC15H19N5O3S2
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC Name3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate
SMILESNC(=O)NC(=O)OCCCSc1nnc(Cc2cccs2)n1C1CC1
InChIInChI=1S/C15H19N5O3S2/c16-13(21)17-15(22)23-6-2-8-25-14-19-18-12(20(14)10-4-5-10)9-11-3-1-7-24-11/h1,3,7,10H,2,4-6,8-9H2,(H3,16,17,21,22)
InChIKeySVFRJQVPGRHNLN-UHFFFAOYSA-N
XLogP2.55
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate with MolForge

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Related Compounds

N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 26972393
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78762699
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7649390
methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8645016
N-(cyclopropylmethyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55847445
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 33479991
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8879074

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate?
The IUPAC name of 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate (CID 71876032) is 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate.
What is the SMILES notation for 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate?
The canonical SMILES for 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate is NC(=O)NC(=O)OCCCSc1nnc(Cc2cccs2)n1C1CC1.
What is the InChIKey of 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate?
The InChIKey is SVFRJQVPGRHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S2/c16-13(21)17-15(22)23-6-2-8-25-14-19-18-12(20(14)10-4-5-10)9-11-3-1-7-24-11/h1,3,7,10H,2,4-6,8-9H2,(H3,16,17,21,22).
What are the key properties of 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate?
3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate has a molecular weight of 381.48 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate is sourced from PubChem (CID 71876032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).