N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C14H18N4OS — CID 60981852

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C14H18N4OS/c19-14(15-8-13-16-9-17-18-13)12-7-10-5-3-1-2-4-6-11(10)20-12/h7,9H,1-6,8H2,(H,15,19)(H,16,17,18)
InChIKeyIYLWRTHZSCLJEF-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.46
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 60981852) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID60981852
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C14H18N4OS/c19-14(15-8-13-16-9-17-18-13)12-7-10-5-3-1-2-4-6-11(10)20-12/h7,9H,1-6,8H2,(H,15,19)(H,16,17,18)
InChIKeyIYLWRTHZSCLJEF-UHFFFAOYSA-N
XLogP2.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-1,2,4-triazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 54883193
N-(1H-pyrazol-4-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 60736225
N-(1H-1,2,4-triazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659864
N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18105109
N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 167798076
N-(pyrimidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 166229920
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167937044
N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71910449
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47439040
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 60981852) is N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(NCc1ncn[nH]1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is IYLWRTHZSCLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c19-14(15-8-13-16-9-17-18-13)12-7-10-5-3-1-2-4-6-11(10)20-12/h7,9H,1-6,8H2,(H,15,19)(H,16,17,18).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 60981852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).