5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide

C12H19N5O2S2 — CID 106013449

IUPAC5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
SMILESCC(C)NCCc1ccc(S(=O)(=O)NCc2ncn[nH]2)s1
InChIInChI=1S/C12H19N5O2S2/c1-9(2)13-6-5-10-3-4-12(20-10)21(18,19)16-7-11-14-8-15-17-11/h3-4,8-9,13,16H,5-7H2,1-2H3,(H,14,15,17)
InChIKeyLXTRPOGJHOFDMW-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.89
Rot. Bonds8

About 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide

5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide (PubChem CID 106013449) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
PubChem CID106013449
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
SMILESCC(C)NCCc1ccc(S(=O)(=O)NCc2ncn[nH]2)s1
InChIInChI=1S/C12H19N5O2S2/c1-9(2)13-6-5-10-3-4-12(20-10)21(18,19)16-7-11-14-8-15-17-11/h3-4,8-9,13,16H,5-7H2,1-2H3,(H,14,15,17)
InChIKeyLXTRPOGJHOFDMW-UHFFFAOYSA-N
XLogP0.89
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(methylamino)ethyl]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106068090
5-(aminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 64531590
5-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 64531762
5-[2-(propan-2-ylamino)ethyl]-N-pyrimidin-2-ylthiophene-2-sulfonamide
CID 106072041
N-(2-ethoxyethyl)-5-[2-(propan-2-ylamino)ethyl]thiophene-2-sulfonamide
CID 106020076
N-(cyclopentylmethyl)-5-[2-(propan-2-ylamino)ethyl]thiophene-2-sulfonamide
CID 106027132
5-[2-(methylamino)ethyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106283970
5-(2-aminoethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106283146
5-[(propan-2-ylamino)methyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-sulfonamide
CID 106051525
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663
4-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
CID 106013512
N-(1,2-oxazol-5-ylmethyl)-5-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
CID 106423820

Frequently Asked Questions

What is the IUPAC name of 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide (CID 106013449) is 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide is CC(C)NCCc1ccc(S(=O)(=O)NCc2ncn[nH]2)s1.
What is the InChIKey of 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is LXTRPOGJHOFDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-9(2)13-6-5-10-3-4-12(20-10)21(18,19)16-7-11-14-8-15-17-11/h3-4,8-9,13,16H,5-7H2,1-2H3,(H,14,15,17).
What are the key properties of 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 329.45 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(propan-2-ylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 106013449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).