2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C10H13N7OS — CID 4909787

IUPAC2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2n[nH]c3c2CCC3)n1N
InChIInChI=1S/C10H13N7OS/c11-7(18)4-19-10-16-15-9(17(10)12)8-5-2-1-3-6(5)13-14-8/h1-4,12H2,(H2,11,18)(H,13,14)
InChIKeyHXIBLJWLRRFUAJ-UHFFFAOYSA-N
MW279.33 g/mol
LogP-0.55
Rot. Bonds4

About 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4909787) has the molecular formula C10H13N7OS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4909787
Molecular FormulaC10H13N7OS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2n[nH]c3c2CCC3)n1N
InChIInChI=1S/C10H13N7OS/c11-7(18)4-19-10-16-15-9(17(10)12)8-5-2-1-3-6(5)13-14-8/h1-4,12H2,(H2,11,18)(H,13,14)
InChIKeyHXIBLJWLRRFUAJ-UHFFFAOYSA-N
XLogP-0.55
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4909787) is 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2n[nH]c3c2CCC3)n1N.
What is the InChIKey of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HXIBLJWLRRFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS/c11-7(18)4-19-10-16-15-9(17(10)12)8-5-2-1-3-6(5)13-14-8/h1-4,12H2,(H2,11,18)(H,13,14).
What are the key properties of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 279.33 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4909787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).