tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate

C16H21N5O3S — CID 114199993

IUPACtert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C16H21N5O3S/c1-16(2,3)24-15(23)18-9-4-7-11(17)12(8-9)25-14-20-19-13(22)21(14)10-5-6-10/h4,7-8,10H,5-6,17H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyCKNULMOQVXXALV-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate

tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate (PubChem CID 114199993) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate
PubChem CID114199993
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Nametert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C16H21N5O3S/c1-16(2,3)24-15(23)18-9-4-7-11(17)12(8-9)25-14-20-19-13(22)21(14)10-5-6-10/h4,7-8,10H,5-6,17H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyCKNULMOQVXXALV-UHFFFAOYSA-N
XLogP2.99
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate (CID 114199993) is tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N)c(Sc2n[nH]c(=O)n2C2CC2)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate?
The InChIKey is CKNULMOQVXXALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-16(2,3)24-15(23)18-9-4-7-11(17)12(8-9)25-14-20-19-13(22)21(14)10-5-6-10/h4,7-8,10H,5-6,17H2,1-3H3,(H,18,23)(H,19,22).
What are the key properties of tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate?
tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate has a molecular weight of 363.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate is sourced from PubChem (CID 114199993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).