N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide

C11H18N4OS — CID 80595281

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1CCCCS1
InChIInChI=1S/C11H18N4OS/c16-11(9-4-1-2-7-17-9)12-6-3-5-10-13-8-14-15-10/h8-9H,1-7H2,(H,12,16)(H,13,14,15)
InChIKeyJTSHAPCOILLBOS-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.14
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide

N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide (PubChem CID 80595281) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide
PubChem CID80595281
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1CCCCS1
InChIInChI=1S/C11H18N4OS/c16-11(9-4-1-2-7-17-9)12-6-3-5-10-13-8-14-15-10/h8-9H,1-7H2,(H,12,16)(H,13,14,15)
InChIKeyJTSHAPCOILLBOS-UHFFFAOYSA-N
XLogP1.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(ethylthio)propanoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
CID 90648217
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiolane-2-carbonyl)piperazine-1-carboxamide
CID 167530292
5-sulfanyl-5-(1H-1,2,4-triazol-5-yl)pentanamide
CID 87903645
N-[2-sulfanyl-4-(1H-1,2,4-triazol-5-yl)butyl]acetamide
CID 88505126
3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 47139782
3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982198
N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
CID 60983561
6-amino-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
CID 60983671
2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983700
N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-2-carboxamide
CID 64164971
N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-carboxamide
CID 64164972
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-2-carboxamide
CID 64509904

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide (CID 80595281) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide is O=C(NCCCc1ncn[nH]1)C1CCCCS1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide?
The InChIKey is JTSHAPCOILLBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c16-11(9-4-1-2-7-17-9)12-6-3-5-10-13-8-14-15-10/h8-9H,1-7H2,(H,12,16)(H,13,14,15).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide has a molecular weight of 254.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiane-2-carboxamide is sourced from PubChem (CID 80595281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).